[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C31H48O4 — CID 16751944

IUPAC[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2[C@@H]1C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3=O
InChIInChI=1S/C31H48O4/c1-18(2)10-9-11-19(3)22-12-15-30(7)28-24(33)16-23-20(4)26(35-21(5)32)13-14-29(23,6)27(28)25(34)17-31(22,30)8/h18-20,22-23,26H,9-17H2,1-8H3/t19-,20+,22-,23+,26+,29+,30+,31-/m1/s1
InChIKeyUVHWNYMVOQSKLG-UNENJENASA-N
MW484.72 g/mol
LogP7.10
Rot. Bonds6

About [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 16751944) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID16751944
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2[C@@H]1C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3=O
InChIInChI=1S/C31H48O4/c1-18(2)10-9-11-19(3)22-12-15-30(7)28-24(33)16-23-20(4)26(35-21(5)32)13-14-29(23,6)27(28)25(34)17-31(22,30)8/h18-20,22-23,26H,9-17H2,1-8H3/t19-,20+,22-,23+,26+,29+,30+,31-/m1/s1
InChIKeyUVHWNYMVOQSKLG-UNENJENASA-N
XLogP7.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 162896291
(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 22296796
[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 99574170
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102166889
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 122182458
(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
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3R,4S,5R)-4-acetyloxy-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]phenanthren-3-yl] acetate
CID 45044282
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22297013

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 16751944) is [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2[C@@H]1C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3=O.
What is the InChIKey of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UVHWNYMVOQSKLG-UNENJENASA-N. The full InChI is InChI=1S/C31H48O4/c1-18(2)10-9-11-19(3)22-12-15-30(7)28-24(33)16-23-20(4)26(35-21(5)32)13-14-29(23,6)27(28)25(34)17-31(22,30)8/h18-20,22-23,26H,9-17H2,1-8H3/t19-,20+,22-,23+,26+,29+,30+,31-/m1/s1.
What are the key properties of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 484.72 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 16751944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).