(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene

C29H52 — CID 59912948

IUPAC(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
SMILESCC(C)CCCC(C)[C@H]1CCCC2C3CCC4CC(C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H52/c1-20(2)9-7-10-22(4)25-11-8-12-26-24-14-13-23-19-21(3)15-17-28(23,5)27(24)16-18-29(25,26)6/h20-27H,7-19H2,1-6H3/t21?,22?,23?,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyFDPKRZPUUPUSCT-ZVOYKMHCSA-N
MW400.74 g/mol
LogP9.13
Rot. Bonds5

About (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene

(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene (PubChem CID 59912948) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene.

Molecular Properties

Compound Name(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
PubChem CID59912948
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
SMILESCC(C)CCCC(C)[C@H]1CCCC2C3CCC4CC(C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H52/c1-20(2)9-7-10-22(4)25-11-8-12-26-24-14-13-23-19-21(3)15-17-28(23,5)27(24)16-18-29(25,26)6/h20-27H,7-19H2,1-6H3/t21?,22?,23?,24?,25-,26?,27?,28+,29-/m1/s1
InChIKeyFDPKRZPUUPUSCT-ZVOYKMHCSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene with MolForge

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Related Compounds

3-tert-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 76670874
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(3S,5S,8R,14S)-3-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59180767
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11475588

Frequently Asked Questions

What is the IUPAC name of (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The IUPAC name of (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene (CID 59912948) is (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene.
What is the SMILES notation for (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The canonical SMILES for (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene is CC(C)CCCC(C)[C@H]1CCCC2C3CCC4CC(C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The InChIKey is FDPKRZPUUPUSCT-ZVOYKMHCSA-N. The full InChI is InChI=1S/C29H52/c1-20(2)9-7-10-22(4)25-11-8-12-26-24-14-13-23-19-21(3)15-17-28(23,5)27(24)16-18-29(25,26)6/h20-27H,7-19H2,1-6H3/t21?,22?,23?,24?,25-,26?,27?,28+,29-/m1/s1.
What are the key properties of (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene has a molecular weight of 400.74 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene is sourced from PubChem (CID 59912948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).