3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C31H54O — CID 163047664

IUPAC3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(O)C(C)(C)C1CC3
InChIInChI=1S/C31H54O/c1-21(2)11-10-12-22(3)23-15-17-30(8)25-13-14-26-27(4,5)31(9,32)20-19-28(26,6)24(25)16-18-29(23,30)7/h21-23,26,32H,10-20H2,1-9H3
InChIKeyQBSJHOGDIUQWTH-UHFFFAOYSA-N
MW442.77 g/mol
LogP8.95
Rot. Bonds5

About 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 163047664) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID163047664
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(O)C(C)(C)C1CC3
InChIInChI=1S/C31H54O/c1-21(2)11-10-12-22(3)23-15-17-30(8)25-13-14-26-27(4,5)31(9,32)20-19-28(26,6)24(25)16-18-29(23,30)7/h21-23,26,32H,10-20H2,1-9H3
InChIKeyQBSJHOGDIUQWTH-UHFFFAOYSA-N
XLogP8.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 131857513
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
CID 158932675
CID 158932675
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-fluoro-7-hydroxyoctan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169088710
(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene
CID 101252498
(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295

Frequently Asked Questions

What is the IUPAC name of 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 163047664) is 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(O)C(C)(C)C1CC3.
What is the InChIKey of 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QBSJHOGDIUQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O/c1-21(2)11-10-12-22(3)23-15-17-30(8)25-13-14-26-27(4,5)31(9,32)20-19-28(26,6)24(25)16-18-29(23,30)7/h21-23,26,32H,10-20H2,1-9H3.
What are the key properties of 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 442.77 g/mol, XLogP of 8.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163047664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).