(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol

C105H182O70S7 — CID 135855608

IUPAC(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
SMILESOC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCCCS[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4[C@@H](O)[C@@H](OCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@H]5[C@H](O)[C@H](OCCCS[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]6[C@H](O)[C@H](OCCCS[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]7[C@H](O)[C@@H](OCCCS[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@H]8[C@H](O)[C@@H](OCCCS[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@H]1[C@H](O)[C@@H]2OCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3CO
InChIInChI=1S/C105H182O70S7/c106-22-36-50(120)57(127)64(134)99(162-36)176-15-1-8-148-85-71(141)78-43(29-113)155-92(85)169-79-44(30-114)156-94(86(72(79)142)149-9-2-16-177-100-65(135)58(128)51(121)37(23-107)163-100)171-81-46(32-116)158-96(88(74(81)144)151-11-4-18-179-102-67(137)60(130)53(123)39(25-109)165-102)173-83-48(34-118)160-98(90(76(83)146)153-13-6-20-181-104-69(139)62(132)55(125)41(27-111)167-104)175-84-49(35-119)161-97(91(77(84)147)154-14-7-21-182-105-70(140)63(133)56(126)42(28-112)168-105)174-82-47(33-117)159-95(89(75(82)145)152-12-5-19-180-103-68(138)61(131)54(124)40(26-110)166-103)172-80-45(31-115)157-93(170-78)87(73(80)143)150-10-3-17-178-101-66(136)59(129)52(122)38(24-108)164-101/h36-147H,1-35H2/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+/m1/s1
InChIKeyDONNFQUWBLXWQP-IFGJHQGJSA-N
MW2789.01 g/mol
LogP-22.60
Rot. Bonds56

About (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol

(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol (PubChem CID 135855608) has the molecular formula C105H182O70S7 and a molecular weight of 2789.01 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
PubChem CID135855608
Molecular FormulaC105H182O70S7
Molecular Weight2789.01 g/mol
Exact Mass2786.87
IUPAC Name(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
SMILESOC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCCCS[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4[C@@H](O)[C@@H](OCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@H]5[C@H](O)[C@H](OCCCS[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]6[C@H](O)[C@H](OCCCS[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]7[C@H](O)[C@@H](OCCCS[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@H]8[C@H](O)[C@@H](OCCCS[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@H]1[C@H](O)[C@@H]2OCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3CO
InChIInChI=1S/C105H182O70S7/c106-22-36-50(120)57(127)64(134)99(162-36)176-15-1-8-148-85-71(141)78-43(29-113)155-92(85)169-79-44(30-114)156-94(86(72(79)142)149-9-2-16-177-100-65(135)58(128)51(121)37(23-107)163-100)171-81-46(32-116)158-96(88(74(81)144)151-11-4-18-179-102-67(137)60(130)53(123)39(25-109)165-102)173-83-48(34-118)160-98(90(76(83)146)153-13-6-20-181-104-69(139)62(132)55(125)41(27-111)167-104)175-84-49(35-119)161-97(91(77(84)147)154-14-7-21-182-105-70(140)63(133)56(126)42(28-112)168-105)174-82-47(33-117)159-95(89(75(82)145)152-12-5-19-180-103-68(138)61(131)54(124)40(26-110)166-103)172-80-45(31-115)157-93(170-78)87(73(80)143)150-10-3-17-178-101-66(136)59(129)52(122)38(24-108)164-101/h36-147H,1-35H2/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+/m1/s1
InChIKeyDONNFQUWBLXWQP-IFGJHQGJSA-N
XLogP-22.60
TPSA1108.10 Ų
H-Bond Donors42
H-Bond Acceptors77
Rotatable Bonds56
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002789.01
LogP ≤ 5-22.60
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1077

Analyze (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?
The IUPAC name of (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol (CID 135855608) is (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol.
What is the SMILES notation for (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?
The canonical SMILES for (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol is OC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCCCS[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4[C@@H](O)[C@@H](OCCCS[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@H]5[C@H](O)[C@H](OCCCS[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]6[C@H](O)[C@H](OCCCS[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]7[C@H](O)[C@@H](OCCCS[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@H]8[C@H](O)[C@@H](OCCCS[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@H]1[C@H](O)[C@@H]2OCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3CO.
What is the InChIKey of (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?
The InChIKey is DONNFQUWBLXWQP-IFGJHQGJSA-N. The full InChI is InChI=1S/C105H182O70S7/c106-22-36-50(120)57(127)64(134)99(162-36)176-15-1-8-148-85-71(141)78-43(29-113)155-92(85)169-79-44(30-114)156-94(86(72(79)142)149-9-2-16-177-100-65(135)58(128)51(121)37(23-107)163-100)171-81-46(32-116)158-96(88(74(81)144)151-11-4-18-179-102-67(137)60(130)53(123)39(25-109)165-102)173-83-48(34-118)160-98(90(76(83)146)153-13-6-20-181-104-69(139)62(132)55(125)41(27-111)167-104)175-84-49(35-119)161-97(91(77(84)147)154-14-7-21-182-105-70(140)63(133)56(126)42(28-112)168-105)174-82-47(33-117)159-95(89(75(82)145)152-12-5-19-180-103-68(138)61(131)54(124)40(26-110)166-103)172-80-45(31-115)157-93(170-78)87(73(80)143)150-10-3-17-178-101-66(136)59(129)52(122)38(24-108)164-101/h36-147H,1-35H2/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+/m1/s1.
What are the key properties of (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol?
(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol has a molecular weight of 2789.01 g/mol, XLogP of -22.60, 56 rotatable bonds, 42 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42S,43R,44S,45S,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol is sourced from PubChem (CID 135855608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).