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

C40H64O13 — CID 162963847

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

(3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 162963847) has the molecular formula C40H64O13 and a molecular weight of 752.94 g/mol. Its IUPAC name is (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 162963847
• Molecular Formula: C40H64O13
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.43
• IUPAC Name: (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
• SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2O[C@H]([C@@H](C)[C@H]3CC[C@H]4C5=CC(=O)[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)C7O)CC[C@]6(C)[C@H]5CC[C@]34C)CC[C@H]2C)[C@@H]1O
• InChI: InChI=1S/C40H64O13/c1-18-7-10-28(51-36(18)53-38-34(47)35(48-6)30(43)20(3)49-38)19(2)23-8-9-24-22-16-27(42)26-15-21(11-13-40(26,5)25(22)12-14-39(23,24)4)50-37-33(46)32(45)31(44)29(17-41)52-37/h16,18-21,23-26,28-38,41,43-47H,7-15,17H2,1-6H3/t18-,19+,20+,21+,23-,24+,25+,26-,28+,29-,30+,31-,32+,33?,34-,35-,36+,37-,38+,39-,40-/m1/s1
• InChIKey: NDAYDFGEXFEFMC-ZNEPDPNLSA-N
• XLogP: 2.20
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 162963847) is (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2O[C@H]([C@@H](C)[C@H]3CC[C@H]4C5=CC(=O)[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)C7O)CC[C@]6(C)[C@H]5CC[C@]34C)CC[C@H]2C)[C@@H]1O.

What is the InChIKey of (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is NDAYDFGEXFEFMC-ZNEPDPNLSA-N. The full InChI is InChI=1S/C40H64O13/c1-18-7-10-28(51-36(18)53-38-34(47)35(48-6)30(43)20(3)49-38)19(2)23-8-9-24-22-16-27(42)26-15-21(11-13-40(26,5)25(22)12-14-39(23,24)4)50-37-33(46)32(45)31(44)29(17-41)52-37/h16,18-21,23-26,28-38,41,43-47H,7-15,17H2,1-6H3/t18-,19+,20+,21+,23-,24+,25+,26-,28+,29-,30+,31-,32+,33?,34-,35-,36+,37-,38+,39-,40-/m1/s1.

What are the key properties of (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?

(3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 752.94 g/mol, XLogP of 2.20, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,9R,10R,13R,14R,17R)-17-[(1S)-1-[(2S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162963847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).