(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one

C29H48O3 — CID 163042922

IUPAC(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one
SMILESC=C(C(=O)C[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48O3/c1-17(2)19(4)26(31)16-18(3)21-11-15-29(32)24-9-8-22-20(5)25(30)12-13-27(22,6)23(24)10-14-28(21,29)7/h17-18,20-25,30,32H,4,8-16H2,1-3,5-7H3/t18-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m1/s1
InChIKeyIMUOIZMPQYDUCI-RTKFOIECSA-N
MW444.70 g/mol
LogP6.17
Rot. Bonds5

About (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one

(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one (PubChem CID 163042922) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one.

Molecular Properties

Compound Name(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one
PubChem CID163042922
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one
SMILESC=C(C(=O)C[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C29H48O3/c1-17(2)19(4)26(31)16-18(3)21-11-15-29(32)24-9-8-22-20(5)25(30)12-13-27(22,6)23(24)10-14-28(21,29)7/h17-18,20-25,30,32H,4,8-16H2,1-3,5-7H3/t18-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m1/s1
InChIKeyIMUOIZMPQYDUCI-RTKFOIECSA-N
XLogP6.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one with MolForge

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Related Compounds

2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid
CID 71346244
(3S,4S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940047
(3S,4S,5S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 42608415
17-(4,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71439999
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
CID 162817212
(2S,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-nitroethyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 10481483
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 162953157
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 5283649
(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol
CID 143760767
[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 22804265
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one?
The IUPAC name of (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one (CID 163042922) is (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one.
What is the SMILES notation for (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one?
The canonical SMILES for (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one is C=C(C(=O)C[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one?
The InChIKey is IMUOIZMPQYDUCI-RTKFOIECSA-N. The full InChI is InChI=1S/C29H48O3/c1-17(2)19(4)26(31)16-18(3)21-11-15-29(32)24-9-8-22-20(5)25(30)12-13-27(22,6)23(24)10-14-28(21,29)7/h17-18,20-25,30,32H,4,8-16H2,1-3,5-7H3/t18-,20+,21-,22+,23-,24-,25+,27+,28-,29+/m1/s1.
What are the key properties of (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one?
(6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one has a molecular weight of 444.70 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3S,4S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-4-one is sourced from PubChem (CID 163042922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).