(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

C34H59O5P — CID 129103098

IUPAC(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
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)CC[C@]12C
InChIInChI=1S/C34H59O5P/c1-30(2,37)15-8-7-9-22-14-16-33(5)27-12-10-26-25(31(27,3)17-18-32(22,33)4)11-13-28(34(26,6)40)39-29-20-23(36)19-24(21-35)38-29/h10,22-25,27-29,35-37H,7-9,11-21,40H2,1-6H3/t22?,23-,24-,25?,27?,28-,29-,31-,32+,33-,34-/m0/s1
InChIKeyIUDATOKHTHPRJG-QRXGOTOGSA-N
MW578.82 g/mol
LogP6.77
Rot. Bonds8

About (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

(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 (PubChem CID 129103098) has the molecular formula C34H59O5P and a molecular weight of 578.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129103098
Molecular FormulaC34H59O5P
Molecular Weight578.82 g/mol
Exact Mass578.41
IUPAC Name(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
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)CC[C@]12C
InChIInChI=1S/C34H59O5P/c1-30(2,37)15-8-7-9-22-14-16-33(5)27-12-10-26-25(31(27,3)17-18-32(22,33)4)11-13-28(34(26,6)40)39-29-20-23(36)19-24(21-35)38-29/h10,22-25,27-29,35-37H,7-9,11-21,40H2,1-6H3/t22?,23-,24-,25?,27?,28-,29-,31-,32+,33-,34-/m0/s1
InChIKeyIUDATOKHTHPRJG-QRXGOTOGSA-N
XLogP6.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (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 with MolForge

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Related Compounds

(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
(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
(2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 167113144
[(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methanol
CID 118146515
(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
(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
(3R,4R,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
CID 162344875
(3R,4R,5S,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-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-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
CID 71717038
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(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-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154934633
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-2-[(3R,6R)-6-[(3S,9R,10S,13R,14S,17R)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175615389
O-[(2S,4S,6R)-2-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-6-[2-methyl-2-nitroso-6-[(3S)-4,4,9,13,14-pentamethyl-3-[(2R,4S,6S)-4-nitroso-6-(nitrosomethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-4-yl]hydroxylamine
CID 118146554

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IUDATOKHTHPRJG-QRXGOTOGSA-N. The full InChI is InChI=1S/C34H59O5P/c1-30(2,37)15-8-7-9-22-14-16-33(5)27-12-10-26-25(31(27,3)17-18-32(22,33)4)11-13-28(34(26,6)40)39-29-20-23(36)19-24(21-35)38-29/h10,22-25,27-29,35-37H,7-9,11-21,40H2,1-6H3/t22?,23-,24-,25?,27?,28-,29-,31-,32+,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.82 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129103098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).