[(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

C32H56O2 — CID 20837667

IUPAC[(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
SMILESCC(=O)OC1CCC(C)(C)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]12C
InChIInChI=1S/C32H56O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25-13-14-27-29(5,6)18-17-28(34-23(4)33)32(27,9)26(25)16-20-30(24,31)7/h21-22,24-28H,10-20H2,1-9H3/t22-,24-,25-,26+,27+,28?,30-,31+,32-/m1/s1
InChIKeyRYKKMPYPUVJALW-SAFZJFSQSA-N
MW472.80 g/mol
LogP9.07
Rot. Bonds6

About [(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

[(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 (PubChem CID 20837667) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20837667
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Name[(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
SMILESCC(=O)OC1CCC(C)(C)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]12C
InChIInChI=1S/C32H56O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25-13-14-27-29(5,6)18-17-28(34-23(4)33)32(27,9)26(25)16-20-30(24,31)7/h21-22,24-28H,10-20H2,1-9H3/t22-,24-,25-,26+,27+,28?,30-,31+,32-/m1/s1
InChIKeyRYKKMPYPUVJALW-SAFZJFSQSA-N
XLogP9.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,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
[(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
[(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
[(1S,2R,11S,12S,15R,16R)-2,6,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate
CID 57346959
[(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
[(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
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(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
[2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 635503

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1CCC(C)(C)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is RYKKMPYPUVJALW-SAFZJFSQSA-N. The full InChI is InChI=1S/C32H56O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25-13-14-27-29(5,6)18-17-28(34-23(4)33)32(27,9)26(25)16-20-30(24,31)7/h21-22,24-28H,10-20H2,1-9H3/t22-,24-,25-,26+,27+,28?,30-,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.80 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 20837667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).