(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene

C28H44 — CID 98516235

IUPAC(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
SMILESCc1c2c(cc3c1CC[C@]1(C)[C@@H]3CC[C@@H]1[C@@H](C)CC[C@@H](C)C(C)C)CCCC2
InChIInChI=1S/C28H44/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h17-20,26-27H,7-16H2,1-6H3/t19-,20+,26-,27-,28+/m1/s1
InChIKeyVYNNDVGUBCCCGT-ZFOYNVMHSA-N
MW380.66 g/mol
LogP8.03
Rot. Bonds5

About (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene

(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene (PubChem CID 98516235) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene.

Molecular Properties

Compound Name(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
PubChem CID98516235
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
SMILESCc1c2c(cc3c1CC[C@]1(C)[C@@H]3CC[C@@H]1[C@@H](C)CC[C@@H](C)C(C)C)CCCC2
InChIInChI=1S/C28H44/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h17-20,26-27H,7-16H2,1-6H3/t19-,20+,26-,27-,28+/m1/s1
InChIKeyVYNNDVGUBCCCGT-ZFOYNVMHSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene with MolForge

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Related Compounds

(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 98171680
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044456
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
17-(5,6-dimethylheptan-2-yl)-5,12-dimethyl-1,2,3,4,6,7,10,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 163063340
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene?
The IUPAC name of (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene (CID 98516235) is (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene.
What is the SMILES notation for (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene?
The canonical SMILES for (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene is Cc1c2c(cc3c1CC[C@]1(C)[C@@H]3CC[C@@H]1[C@@H](C)CC[C@@H](C)C(C)C)CCCC2.
What is the InChIKey of (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene?
The InChIKey is VYNNDVGUBCCCGT-ZFOYNVMHSA-N. The full InChI is InChI=1S/C28H44/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h17-20,26-27H,7-16H2,1-6H3/t19-,20+,26-,27-,28+/m1/s1.
What are the key properties of (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene?
(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene has a molecular weight of 380.66 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene is sourced from PubChem (CID 98516235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).