(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol

C27H46O2 — CID 76974119

IUPAC(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol
SMILES[2H]C1=C2[C@](C)(CC([2H])([2H])[C@]([2H])(O)[C@]2([2H])O)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i10D,14D2,24D,25D
InChIKeyCZDKQKOAHAICSF-SMVMUAHZSA-N
MW407.69 g/mol
LogP6.36
Rot. Bonds5

About (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol

(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol (PubChem CID 76974119) has the molecular formula C27H46O2 and a molecular weight of 407.69 g/mol. Its IUPAC name is (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol
PubChem CID76974119
Molecular FormulaC27H46O2
Molecular Weight407.69 g/mol
Exact Mass407.38
IUPAC Name(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol
SMILES[2H]C1=C2[C@](C)(CC([2H])([2H])[C@]([2H])(O)[C@]2([2H])O)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i10D,14D2,24D,25D
InChIKeyCZDKQKOAHAICSF-SMVMUAHZSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.69
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol with MolForge

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Related Compounds

(3R,8R,10R,13R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 126968616
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 91280045
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773
(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11869366
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11025495
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol?
The IUPAC name of (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol (CID 76974119) is (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol.
What is the SMILES notation for (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol?
The canonical SMILES for (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol is [2H]C1=C2[C@](C)(CC([2H])([2H])[C@]([2H])(O)[C@]2([2H])O)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol?
The InChIKey is CZDKQKOAHAICSF-SMVMUAHZSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i10D,14D2,24D,25D.
What are the key properties of (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol?
(3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol has a molecular weight of 407.69 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8S,9S,10R,13R,14S,17R)-2,2,3,4,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-diol is sourced from PubChem (CID 76974119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).