(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol

C30H52O5 — CID 10624982

IUPAC(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol
SMILESC[C@H]([C@H](O)[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H52O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-13-14-30(8)21-11-9-19-20(10-12-22(31)26(19,2)3)28(21,6)15-16-29(18,30)7/h9,17-18,20-25,31-35H,10-16H2,1-8H3/t17-,18+,20?,21+,22-,23-,24+,25-,28-,29+,30-/m0/s1
InChIKeyZCFHDTCVGYMUTF-OQRBPXPFSA-N
MW492.74 g/mol
LogP4.44
Rot. Bonds5

About (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol

(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol (PubChem CID 10624982) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol
PubChem CID10624982
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol
SMILESC[C@H]([C@H](O)[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H52O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-13-14-30(8)21-11-9-19-20(10-12-22(31)26(19,2)3)28(21,6)15-16-29(18,30)7/h9,17-18,20-25,31-35H,10-16H2,1-8H3/t17-,18+,20?,21+,22-,23-,24+,25-,28-,29+,30-/m0/s1
InChIKeyZCFHDTCVGYMUTF-OQRBPXPFSA-N
XLogP4.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.74
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol with MolForge

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Related Compounds

(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921108
(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
(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
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162988609
17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 14526446
(3S,8R,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852827
(3S,8S,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852828
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(6S)-2,5-dihydroxy-6-[(8R,9R,13R,14S,17R)-3-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-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155166994
(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 163058468
(E,6S)-6-[(8R,9R,10S,13R,14S,17R)-3-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-methylhept-2-enoic acid
CID 5316176
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 139291743
(3S,9R,11S,13R,14S)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 118507511

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol?
The IUPAC name of (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol (CID 10624982) is (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol is C[C@H]([C@H](O)[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C.
What is the InChIKey of (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol?
The InChIKey is ZCFHDTCVGYMUTF-OQRBPXPFSA-N. The full InChI is InChI=1S/C30H52O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-13-14-30(8)21-11-9-19-20(10-12-22(31)26(19,2)3)28(21,6)15-16-29(18,30)7/h9,17-18,20-25,31-35H,10-16H2,1-8H3/t17-,18+,20?,21+,22-,23-,24+,25-,28-,29+,30-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol?
(3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol has a molecular weight of 492.74 g/mol, XLogP of 4.44, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-6-[(3S,8R,9R,13R,14S,17R)-3-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-methylheptane-2,3,4,5-tetrol is sourced from PubChem (CID 10624982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).