(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate

C26H38O5 — CID 130217320

IUPAC(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OC1CCC(C)C2(O)CC3C(CCC4=CC(=O)CCC43C)C12O)C(C)C
InChIInChI=1S/C26H38O5/c1-15(2)16(3)12-23(28)31-22-9-6-17(4)25(29)14-21-20(26(22,25)30)8-7-18-13-19(27)10-11-24(18,21)5/h12-13,15,17,20-22,29-30H,6-11,14H2,1-5H3/b16-12+
InChIKeyANIKODPWKQGACM-FOWTUZBSSA-N
MW430.59 g/mol
LogP4.12
Rot. Bonds3

About (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate

(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate (PubChem CID 130217320) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate
PubChem CID130217320
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OC1CCC(C)C2(O)CC3C(CCC4=CC(=O)CCC43C)C12O)C(C)C
InChIInChI=1S/C26H38O5/c1-15(2)16(3)12-23(28)31-22-9-6-17(4)25(29)14-21-20(26(22,25)30)8-7-18-13-19(27)10-11-24(18,21)5/h12-13,15,17,20-22,29-30H,6-11,14H2,1-5H3/b16-12+
InChIKeyANIKODPWKQGACM-FOWTUZBSSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate with MolForge

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Related Compounds

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CID 13033871
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-methylpropanoate
CID 14299663
2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
CID 143074467
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate
CID 174254345
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 174470610
(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate
CID 634088
(17-acetyl-11-acetyloxy-9-hydroxy-10-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl)methyl acetate
CID 537201

Frequently Asked Questions

What is the IUPAC name of (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate?
The IUPAC name of (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate (CID 130217320) is (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate.
What is the SMILES notation for (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate?
The canonical SMILES for (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate is C/C(=C\C(=O)OC1CCC(C)C2(O)CC3C(CCC4=CC(=O)CCC43C)C12O)C(C)C.
What is the InChIKey of (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate?
The InChIKey is ANIKODPWKQGACM-FOWTUZBSSA-N. The full InChI is InChI=1S/C26H38O5/c1-15(2)16(3)12-23(28)31-22-9-6-17(4)25(29)14-21-20(26(22,25)30)8-7-18-13-19(27)10-11-24(18,21)5/h12-13,15,17,20-22,29-30H,6-11,14H2,1-5H3/b16-12+.
What are the key properties of (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate?
(6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6b,10a-dihydroxy-10,11b-dimethyl-3-oxo-2,5,6,6a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-7-yl) (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 130217320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).