(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione

C66H94N2O13S2 — CID 163087819

IUPAC(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione
SMILESCOCCCC1(NC[C@H]2C[C@H]3C=C[C@@]4(CO)CCC[C@@H]5CSS[C@@H](O)[C@@]67C[C@@H](O)[C@](O)(CO)C[C@]6(C)[C@H]6C[C@H]8C=CC[C@](O)([C@@H]9O[C@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C6=CC7=O)[C@]89CCc6cc(O)cc(c6)N6C[C@]3([C@H]2O)[C@@]54C6=O)CCCC1
InChIInChI=1S/C66H94N2O13S2/c1-38(2)39(3)52-54(81-52)64(78)20-9-11-42-28-47-48-30-50(72)62(31-51(73)60(77,37-70)34-57(47,62)4)56(76)83-82-33-44-12-8-16-58(36-69)21-14-43-27-41(32-67-59(17-6-7-18-59)19-10-24-80-5)53(74)63(43)35-68(55(75)66(44,58)63)45-25-40(26-46(71)29-45)13-22-61(42)49(64)15-23-65(48,61)79/h9,11,14,21,25-26,29-30,38-39,41-44,47,49,51-54,56,67,69-71,73-74,76-79H,6-8,10,12-13,15-20,22-24,27-28,31-37H2,1-5H3/t39-,41-,42-,43-,44-,47+,49+,51-,52+,53+,54-,56-,57-,58-,60-,61-,62+,63+,64-,65-,66-/m1/s1
InChIKeyOIPRJGBHINEFBO-GLIDPXSZSA-N
MW1187.61 g/mol
LogP6.93
Rot. Bonds12

About (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione

(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione (PubChem CID 163087819) has the molecular formula C66H94N2O13S2 and a molecular weight of 1187.61 g/mol. Its IUPAC name is (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione.

Molecular Properties

Compound Name(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione
PubChem CID163087819
Molecular FormulaC66H94N2O13S2
Molecular Weight1187.61 g/mol
Exact Mass1186.62
IUPAC Name(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione
SMILESCOCCCC1(NC[C@H]2C[C@H]3C=C[C@@]4(CO)CCC[C@@H]5CSS[C@@H](O)[C@@]67C[C@@H](O)[C@](O)(CO)C[C@]6(C)[C@H]6C[C@H]8C=CC[C@](O)([C@@H]9O[C@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C6=CC7=O)[C@]89CCc6cc(O)cc(c6)N6C[C@]3([C@H]2O)[C@@]54C6=O)CCCC1
InChIInChI=1S/C66H94N2O13S2/c1-38(2)39(3)52-54(81-52)64(78)20-9-11-42-28-47-48-30-50(72)62(31-51(73)60(77,37-70)34-57(47,62)4)56(76)83-82-33-44-12-8-16-58(36-69)21-14-43-27-41(32-67-59(17-6-7-18-59)19-10-24-80-5)53(74)63(43)35-68(55(75)66(44,58)63)45-25-40(26-46(71)29-45)13-22-61(42)49(64)15-23-65(48,61)79/h9,11,14,21,25-26,29-30,38-39,41-44,47,49,51-54,56,67,69-71,73-74,76-79H,6-8,10,12-13,15-20,22-24,27-28,31-37H2,1-5H3/t39-,41-,42-,43-,44-,47+,49+,51-,52+,53+,54-,56-,57-,58-,60-,61-,62+,63+,64-,65-,66-/m1/s1
InChIKeyOIPRJGBHINEFBO-GLIDPXSZSA-N
XLogP6.93
TPSA253.24 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.61
LogP ≤ 56.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione?
The IUPAC name of (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione (CID 163087819) is (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione.
What is the SMILES notation for (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione?
The canonical SMILES for (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione is COCCCC1(NC[C@H]2C[C@H]3C=C[C@@]4(CO)CCC[C@@H]5CSS[C@@H](O)[C@@]67C[C@@H](O)[C@](O)(CO)C[C@]6(C)[C@H]6C[C@H]8C=CC[C@](O)([C@@H]9O[C@H]9[C@H](C)C(C)C)[C@H]9CC[C@@](O)(C6=CC7=O)[C@]89CCc6cc(O)cc(c6)N6C[C@]3([C@H]2O)[C@@]54C6=O)CCCC1.
What is the InChIKey of (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione?
The InChIKey is OIPRJGBHINEFBO-GLIDPXSZSA-N. The full InChI is InChI=1S/C66H94N2O13S2/c1-38(2)39(3)52-54(81-52)64(78)20-9-11-42-28-47-48-30-50(72)62(31-51(73)60(77,37-70)34-57(47,62)4)56(76)83-82-33-44-12-8-16-58(36-69)21-14-43-27-41(32-67-59(17-6-7-18-59)19-10-24-80-5)53(74)63(43)35-68(55(75)66(44,58)63)45-25-40(26-46(71)29-45)13-22-61(42)49(64)15-23-65(48,61)79/h9,11,14,21,25-26,29-30,38-39,41-44,47,49,51-54,56,67,69-71,73-74,76-79H,6-8,10,12-13,15-20,22-24,27-28,31-37H2,1-5H3/t39-,41-,42-,43-,44-,47+,49+,51-,52+,53+,54-,56-,57-,58-,60-,61-,62+,63+,64-,65-,66-/m1/s1.
What are the key properties of (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione?
(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione has a molecular weight of 1187.61 g/mol, XLogP of 6.93, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione is sourced from PubChem (CID 163087819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).