(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C32H52O — CID 57143445

IUPAC(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@@H]1O)C1=CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C32H52O/c1-9-11-23-20-32(8)27-18-19-31(7)25(22(4)13-10-12-21(2)3)15-16-26(31)24(27)14-17-28(32)30(5,6)29(23)33/h9,16,21-23,25,28-29,33H,1,10-15,17-20H2,2-8H3/t22-,23-,25-,28+,29-,31-,32-/m1/s1
InChIKeyIHARZONIXROCTB-IHHVRGGBSA-N
MW452.77 g/mol
LogP8.89
Rot. Bonds7

About (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57143445) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID57143445
Molecular FormulaC32H52O
Molecular Weight452.77 g/mol
Exact Mass452.40
IUPAC Name(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@@H]1O)C1=CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C32H52O/c1-9-11-23-20-32(8)27-18-19-31(7)25(22(4)13-10-12-21(2)3)15-16-26(31)24(27)14-17-28(32)30(5,6)29(23)33/h9,16,21-23,25,28-29,33H,1,10-15,17-20H2,2-8H3/t22-,23-,25-,28+,29-,31-,32-/m1/s1
InChIKeyIHARZONIXROCTB-IHHVRGGBSA-N
XLogP8.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(5S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 174438954
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-4,1'-cyclohexane]
CID 173248814
(3S,10S,13R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57043606
(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 70032610
(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70189725
(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69411638
(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69410794
(1S,5R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1-carbonitrile
CID 57025637
(3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 57088689
(4R)-4-[(3S,5R,10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 69412184
(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428656
(10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 173248958

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57143445) is (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=CC[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@@H]1O)C1=CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3.
What is the InChIKey of (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IHARZONIXROCTB-IHHVRGGBSA-N. The full InChI is InChI=1S/C32H52O/c1-9-11-23-20-32(8)27-18-19-31(7)25(22(4)13-10-12-21(2)3)15-16-26(31)24(27)14-17-28(32)30(5,6)29(23)33/h9,16,21-23,25,28-29,33H,1,10-15,17-20H2,2-8H3/t22-,23-,25-,28+,29-,31-,32-/m1/s1.
What are the key properties of (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 452.77 g/mol, XLogP of 8.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57143445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).