(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

C34H57O6P — CID 129103697

IUPAC(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(O)CCCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](CO)O5)[C@@]4(C)P)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C34H57O6P/c1-30(2,38)15-8-7-9-21-14-16-31(3)26-12-10-25-24(33(26,5)27(37)19-32(21,31)4)11-13-28(34(25,6)41)40-29-18-22(36)17-23(20-35)39-29/h10,21-24,26,28-29,35-36,38H,7-9,11-20,41H2,1-6H3/t21?,22-,23-,24?,26?,28-,29-,31-,32+,33-,34-/m0/s1
InChIKeyXRYVFSKJTLJEHP-JUNAPJLMSA-N
MW592.80 g/mol
LogP5.95
Rot. Bonds8

About (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 129103697) has the molecular formula C34H57O6P and a molecular weight of 592.80 g/mol. Its IUPAC name is (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID129103697
Molecular FormulaC34H57O6P
Molecular Weight592.80 g/mol
Exact Mass592.39
IUPAC Name(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)(O)CCCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](CO)O5)[C@@]4(C)P)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C34H57O6P/c1-30(2,38)15-8-7-9-21-14-16-31(3)26-12-10-25-24(33(26,5)27(37)19-32(21,31)4)11-13-28(34(25,6)41)40-29-18-22(36)17-23(20-35)39-29/h10,21-24,26,28-29,35-36,38H,7-9,11-20,41H2,1-6H3/t21?,22-,23-,24?,26?,28-,29-,31-,32+,33-,34-/m0/s1
InChIKeyXRYVFSKJTLJEHP-JUNAPJLMSA-N
XLogP5.95
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(2S,4S,6S)-2-(hydroxymethyl)-6-[[(3S,4S,9R,13R,14S)-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol
CID 129103098
(3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 148790171
(2S,4S,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol
CID 142467845
(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
CID 129103413
(3S,8S,9R,10R,13R,14S,17S)-17-[(Z,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163041950
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986
(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 129087519
(3S,8R,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162639152
(3S,8S,9R,10R,13R,14S)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171320081
(14S)-17-[5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10192244
17-butan-2-yl-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one;2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158732959
17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 23900089

Frequently Asked Questions

What is the IUPAC name of (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CID 129103697) is (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is CC(C)(O)CCCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](CO)O5)[C@@]4(C)P)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is XRYVFSKJTLJEHP-JUNAPJLMSA-N. The full InChI is InChI=1S/C34H57O6P/c1-30(2,38)15-8-7-9-21-14-16-31(3)26-12-10-25-24(33(26,5)27(37)19-32(21,31)4)11-13-28(34(25,6)41)40-29-18-22(36)17-23(20-35)39-29/h10,21-24,26,28-29,35-36,38H,7-9,11-20,41H2,1-6H3/t21?,22-,23-,24?,26?,28-,29-,31-,32+,33-,34-/m0/s1.
What are the key properties of (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one?
(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 592.80 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 129103697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).