[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

C34H54O6 — CID 91746005

IUPAC[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC(=O)[C@H]3[C@@H](C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)[C@]1(C)CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C34H54O6/c1-20(2)11-10-12-21(3)24-13-16-33(9)30-25(37)17-27-31(6,7)28(40-23(5)36)14-15-32(27,8)29(30)26(38)18-34(24,33)19-39-22(4)35/h20-21,24,27-30H,10-19H2,1-9H3/t21-,24-,27+,28+,29+,30-,32+,33+,34+/m1/s1
InChIKeySRZAEECUNAGBOQ-UUXMCXRLSA-N
MW558.80 g/mol
LogP6.97
Rot. Bonds8

About [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 91746005) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID91746005
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC(=O)[C@H]3[C@@H](C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)[C@]1(C)CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C34H54O6/c1-20(2)11-10-12-21(3)24-13-16-33(9)30-25(37)17-27-31(6,7)28(40-23(5)36)14-15-32(27,8)29(30)26(38)18-34(24,33)19-39-22(4)35/h20-21,24,27-30H,10-19H2,1-9H3/t21-,24-,27+,28+,29+,30-,32+,33+,34+/m1/s1
InChIKeySRZAEECUNAGBOQ-UUXMCXRLSA-N
XLogP6.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871
(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,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
[(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
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22296960
[(1S,2S,5S,7S,9S,10R,11S,14R,15R,17S)-9-acetyloxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl] acetate
CID 102167095
[(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
(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,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,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 91746005) is [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC(=O)[C@H]3[C@@H](C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)[C@]1(C)CC[C@@H]2[C@H](C)CCCC(C)C.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is SRZAEECUNAGBOQ-UUXMCXRLSA-N. The full InChI is InChI=1S/C34H54O6/c1-20(2)11-10-12-21(3)24-13-16-33(9)30-25(37)17-27-31(6,7)28(40-23(5)36)14-15-32(27,8)29(30)26(38)18-34(24,33)19-39-22(4)35/h20-21,24,27-30H,10-19H2,1-9H3/t21-,24-,27+,28+,29+,30-,32+,33+,34+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 558.80 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 91746005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).