1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C41H66O16 — CID 11308853

About 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 11308853) has the molecular formula C41H66O16 and a molecular weight of 814.96 g/mol. Its IUPAC name is 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 11308853
• Molecular Formula: C41H66O16
• Molecular Weight: 814.96 g/mol
• Exact Mass: 814.44
• IUPAC Name: 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(O)C(=CC[C@]6(O)C5C[C@@H](O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)C(C)=O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C41H66O16/c1-20-34(44)26(49-6)16-32(52-20)56-36-22(3)54-33(18-28(36)51-8)57-35-21(2)53-31(17-27(35)50-7)55-25-10-11-38(45)24(15-25)9-12-40(47)29(38)19-30(43)37(5)39(46,23(4)42)13-14-41(37,40)48/h9,20-22,25-36,43-48H,10-19H2,1-8H3/t20-,21-,22-,25+,26+,27+,28+,29?,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1
• InChIKey: VECOFXJZJXBHCH-LYVGNWJHSA-N
• XLogP: 1.16
• TPSA: 221.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.96
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 11308853) is 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(O)C(=CC[C@]6(O)C5C[C@@H](O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)C(C)=O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is VECOFXJZJXBHCH-LYVGNWJHSA-N. The full InChI is InChI=1S/C41H66O16/c1-20-34(44)26(49-6)16-32(52-20)56-36-22(3)54-33(18-28(36)51-8)57-35-21(2)53-31(17-27(35)50-7)55-25-10-11-38(45)24(15-25)9-12-40(47)29(38)19-30(43)37(5)39(46,23(4)42)13-14-41(37,40)48/h9,20-22,25-36,43-48H,10-19H2,1-8H3/t20-,21-,22-,25+,26+,27+,28+,29?,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1.

What are the key properties of 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 814.96 g/mol, XLogP of 1.16, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8S,10S,12R,13S,14R,17S)-8,10,12,14,17-pentahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 11308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).