(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone

C48H88N8O40 — CID 177404320

IUPAC(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone
SMILESO=C1NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC(O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C48H88N8O40/c57-9-1-49-41(89)33(81)26(74)18(66)10(58)2-51-43(91)35(83)28(76)20(68)12(60)4-53-45(93)37(85)30(78)22(70)14(62)6-55-47(95)39(87)32(80)24(72)16(64)8-56-48(96)40(88)31(79)23(71)15(63)7-54-46(94)38(86)29(77)21(69)13(61)5-52-44(92)36(84)27(75)19(67)11(59)3-50-42(90)34(82)25(73)17(9)65/h9-40,57-88H,1-8H2,(H,49,89)(H,50,90)(H,51,91)(H,52,92)(H,53,93)(H,54,94)(H,55,95)(H,56,96)/t9-,10-,11-,12-,13-,14-,15-,16?,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyYUGSTRXNYRWBCO-PBJYOSAISA-N
MW1417.25 g/mol
LogP-27.52
Rot. Bonds

About (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone

(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone (PubChem CID 177404320) has the molecular formula C48H88N8O40 and a molecular weight of 1417.25 g/mol. Its IUPAC name is (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone.

Molecular Properties

Compound Name(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone
PubChem CID177404320
Molecular FormulaC48H88N8O40
Molecular Weight1417.25 g/mol
Exact Mass1416.51
IUPAC Name(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone
SMILESO=C1NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC(O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C48H88N8O40/c57-9-1-49-41(89)33(81)26(74)18(66)10(58)2-51-43(91)35(83)28(76)20(68)12(60)4-53-45(93)37(85)30(78)22(70)14(62)6-55-47(95)39(87)32(80)24(72)16(64)8-56-48(96)40(88)31(79)23(71)15(63)7-54-46(94)38(86)29(77)21(69)13(61)5-52-44(92)36(84)27(75)19(67)11(59)3-50-42(90)34(82)25(73)17(9)65/h9-40,57-88H,1-8H2,(H,49,89)(H,50,90)(H,51,91)(H,52,92)(H,53,93)(H,54,94)(H,55,95)(H,56,96)/t9-,10-,11-,12-,13-,14-,15-,16?,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
InChIKeyYUGSTRXNYRWBCO-PBJYOSAISA-N
XLogP-27.52
TPSA880.16 Ų
H-Bond Donors40
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.25
LogP ≤ 5-27.52
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1040

Analyze (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone with MolForge

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Related Compounds

3,4,5-trihydroxypiperidin-2-one
CID 14867232
(3R,4R,5R)-3-amino-4,5-dihydroxypiperidin-2-one
CID 14888092
3,4-dihydroxy-5-methylpiperidin-2-one
CID 71438218
(3S,4S)-3-amino-4-hydroxypyrrolidin-2-one
CID 15484376
(3S,4R)-3-amino-4-hydroxypyrrolidin-2-one
CID 642676
(3R)-3-hydroxyazetidin-2-one
CID 97184618
(3R,4R)-3-amino-4-hydroxypyrrolidin-2-one;hydrochloride
CID 170170449
(3R,4R)-3-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypiperidin-2-one
CID 46936767
(4S,5R)-4,5-dihydroxypiperidin-2-one
CID 57413174
(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
CID 11001653
(4S)-4-amino-3-hydroxyazepan-2-one
CID 130420309
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone?
The IUPAC name of (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone (CID 177404320) is (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone.
What is the SMILES notation for (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone?
The canonical SMILES for (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone is O=C1NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC(O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone?
The InChIKey is YUGSTRXNYRWBCO-PBJYOSAISA-N. The full InChI is InChI=1S/C48H88N8O40/c57-9-1-49-41(89)33(81)26(74)18(66)10(58)2-51-43(91)35(83)28(76)20(68)12(60)4-53-45(93)37(85)30(78)22(70)14(62)6-55-47(95)39(87)32(80)24(72)16(64)8-56-48(96)40(88)31(79)23(71)15(63)7-54-46(94)38(86)29(77)21(69)13(61)5-52-44(92)36(84)27(75)19(67)11(59)3-50-42(90)34(82)25(73)17(9)65/h9-40,57-88H,1-8H2,(H,49,89)(H,50,90)(H,51,91)(H,52,92)(H,53,93)(H,54,94)(H,55,95)(H,56,96)/t9-,10-,11-,12-,13-,14-,15-,16?,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1.
What are the key properties of (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone?
(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone has a molecular weight of 1417.25 g/mol, XLogP of -27.52, 0 rotatable bonds, 40 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone is sourced from PubChem (CID 177404320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).