(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde

C27H44O — CID 11675386

IUPAC(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-11-20-9-10-21(17-28)27(20,5)25(22)15-16-26(23,24)4/h10,17-20,22-25H,6-9,11-16H2,1-5H3/t19-,20-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyRXBKAGCZSLEBAH-GYBXZDHJSA-N
MW384.65 g/mol
LogP7.45
Rot. Bonds6

About (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde

(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde (PubChem CID 11675386) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde.

Molecular Properties

Compound Name(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde
PubChem CID11675386
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-11-20-9-10-21(17-28)27(20,5)25(22)15-16-26(23,24)4/h10,17-20,22-25H,6-9,11-16H2,1-5H3/t19-,20-,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyRXBKAGCZSLEBAH-GYBXZDHJSA-N
XLogP7.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]methanol
CID 557172
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(8S,9S,10S,13R,14S,17R)-1-bromo-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 56985526
2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
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(2Z)-2-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 164511273
(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
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(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
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(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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde?
The IUPAC name of (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde (CID 11675386) is (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde.
What is the SMILES notation for (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde?
The canonical SMILES for (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde?
The InChIKey is RXBKAGCZSLEBAH-GYBXZDHJSA-N. The full InChI is InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-11-20-9-10-21(17-28)27(20,5)25(22)15-16-26(23,24)4/h10,17-20,22-25H,6-9,11-16H2,1-5H3/t19-,20-,22+,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde?
(3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde has a molecular weight of 384.65 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[6,7-e]indene-3-carbaldehyde is sourced from PubChem (CID 11675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).