(2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

C39H66O9 — CID 129103773

About (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

(2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (PubChem CID 129103773) has the molecular formula C39H66O9 and a molecular weight of 678.95 g/mol. Its IUPAC name is (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
• PubChem CID: 129103773
• Molecular Formula: C39H66O9
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.47
• IUPAC Name: (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
• SMILES: CC(C)(O)CCCCC1CCC2C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)C[C@H]6O)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C39H66O9/c1-36(2,44)16-8-7-9-23-10-11-28-29-13-12-26-27(39(29,6)18-17-38(23,28)5)14-15-32(37(26,3)4)48-35-33(43)30(41)20-25(47-35)22-46-34-31(42)19-24(40)21-45-34/h12,23-25,27-35,40-44H,7-11,13-22H2,1-6H3/t23?,24-,25-,27?,28?,29?,30-,31+,32-,33+,34-,35-,38+,39-/m0/s1
• InChIKey: WJUWKGOSANMEBY-JNWHSZTBSA-N
• XLogP: 5.24
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The IUPAC name of (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (CID 129103773) is (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is CC(C)(O)CCCCC1CCC2C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)C[C@H]6O)C[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C.

What is the InChIKey of (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The InChIKey is WJUWKGOSANMEBY-JNWHSZTBSA-N. The full InChI is InChI=1S/C39H66O9/c1-36(2,44)16-8-7-9-23-10-11-28-29-13-12-26-27(39(29,6)18-17-38(23,28)5)14-15-32(37(26,3)4)48-35-33(43)30(41)20-25(47-35)22-46-34-31(42)19-24(40)21-45-34/h12,23-25,27-35,40-44H,7-11,13-22H2,1-6H3/t23?,24-,25-,27?,28?,29?,30-,31+,32-,33+,34-,35-,38+,39-/m0/s1.

What are the key properties of (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

(2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol has a molecular weight of 678.95 g/mol, XLogP of 5.24, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 129103773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).