(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

C39H62O13 — CID 172883445

IUPAC(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@H]([C@H]1CCC2C3=CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3CC[C@@]21C)[C@H]1CC[C@H](C)[C@@H](O)O1
InChIInChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18-,19-,20-,22+,23?,24?,25+,27+,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1
InChIKeyMLAYKJNHCRIBKC-LAGHWXHJSA-N
MW738.91 g/mol
LogP1.55
Rot. Bonds7

About (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 172883445) has the molecular formula C39H62O13 and a molecular weight of 738.91 g/mol. Its IUPAC name is (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID172883445
Molecular FormulaC39H62O13
Molecular Weight738.91 g/mol
Exact Mass738.42
IUPAC Name(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@H]([C@H]1CCC2C3=CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3CC[C@@]21C)[C@H]1CC[C@H](C)[C@@H](O)O1
InChIInChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18-,19-,20-,22+,23?,24?,25+,27+,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1
InChIKeyMLAYKJNHCRIBKC-LAGHWXHJSA-N
XLogP1.55
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 51.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 172883445) is (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is C[C@@H]([C@H]1CCC2C3=CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3CC[C@@]21C)[C@H]1CC[C@H](C)[C@@H](O)O1.
What is the InChIKey of (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is MLAYKJNHCRIBKC-LAGHWXHJSA-N. The full InChI is InChI=1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18-,19-,20-,22+,23?,24?,25+,27+,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1.
What are the key properties of (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 738.91 g/mol, XLogP of 1.55, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10R,13R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(1S)-1-[(2R,5S,6S)-6-hydroxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 172883445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).