(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol — IUPAC name, SMILES, InChIKey & properties

Name: (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (PubChem CID 102446077) has the molecular formula C40H66O17 and a molecular weight of 818.95 g/mol. Its IUPAC name is (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

Molecular Properties

Compound Name	(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
PubChem CID	102446077
Molecular Formula	C40H66O17
Molecular Weight	818.95 g/mol
Exact Mass	818.43
IUPAC Name	(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
SMILES	CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@@]3(C)[C@]4(O)CC[C@@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
InChI	InChI=1S/C40H66O17/c1-18-33(57-35-32(47)31(46)30(45)25(17-41)55-35)23(43)14-28(52-18)56-34-19(2)53-29(15-24(34)51-6)54-22-8-9-36(4)21(13-22)7-10-39(49)26(36)16-27(44)37(5)38(48,20(3)42)11-12-40(37,39)50/h7,18-20,22-35,41-50H,8-17H2,1-6H3/t18-,19-,20+,22+,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,39+,40-/m1/s1
InChIKey	HVLIQXHCLVEBCX-DYXSDMLGSA-N
XLogP	-1.14
TPSA	266.91 Å²
H-Bond Donors	10
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The IUPAC name of (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (CID 102446077) is (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

What is the SMILES notation for (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The canonical SMILES for (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@@]3(C)[C@]4(O)CC[C@@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1.

What is the InChIKey of (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The InChIKey is HVLIQXHCLVEBCX-DYXSDMLGSA-N. The full InChI is InChI=1S/C40H66O17/c1-18-33(57-35-32(47)31(46)30(45)25(17-41)55-35)23(43)14-28(52-18)56-34-19(2)53-29(15-24(34)51-6)54-22-8-9-36(4)21(13-22)7-10-39(49)26(36)16-27(44)37(5)38(48,20(3)42)11-12-40(37,39)50/h7,18-20,22-35,41-50H,8-17H2,1-6H3/t18-,19-,20+,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 (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

Where does this data come from?

All data for (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is sourced from PubChem (CID 102446077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).