10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione

C30H46O3 — CID 163034022

IUPAC10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=C(C(=O)C2C1(C)O)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C30H46O3/c1-18(2)10-9-11-19(3)20-14-16-28(6)21-12-13-22-27(4,5)23(31)15-17-29(22,7)24(21)25(32)26(28)30(20,8)33/h10,19-20,22,26,33H,9,11-17H2,1-8H3
InChIKeyNGHPOLNAZWJUCF-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.84
Rot. Bonds4

About 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione

10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione (PubChem CID 163034022) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione.

Molecular Properties

Compound Name10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione
PubChem CID163034022
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=C(C(=O)C2C1(C)O)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C30H46O3/c1-18(2)10-9-11-19(3)20-14-16-28(6)21-12-13-22-27(4,5)23(31)15-17-29(22,7)24(21)25(32)26(28)30(20,8)33/h10,19-20,22,26,33H,9,11-17H2,1-8H3
InChIKeyNGHPOLNAZWJUCF-UHFFFAOYSA-N
XLogP6.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione with MolForge

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Related Compounds

(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096
(5R,8R,10S,13R,14R,17R)-8-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,12-dione
CID 146684310
(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182459
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(2R)-6-methyl-2-[(5R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 163194605
(4R)-4-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 87173610
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione?
The IUPAC name of 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione (CID 163034022) is 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione.
What is the SMILES notation for 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione?
The canonical SMILES for 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione is CC(C)=CCCC(C)C1CCC2(C)C3=C(C(=O)C2C1(C)O)C1(C)CCC(=O)C(C)(C)C1CC3.
What is the InChIKey of 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione?
The InChIKey is NGHPOLNAZWJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)10-9-11-19(3)20-14-16-28(6)21-12-13-22-27(4,5)23(31)15-17-29(22,7)24(21)25(32)26(28)30(20,8)33/h10,19-20,22,26,33H,9,11-17H2,1-8H3.
What are the key properties of 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione?
10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione has a molecular weight of 454.70 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione is sourced from PubChem (CID 163034022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).