[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C34H54O5 — CID 169089015

IUPAC[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O
InChIInChI=1S/C34H54O5/c1-10-24(38-22(3)35)13-11-12-21(2)25-14-19-34(9)30-26(15-18-33(25,34)8)32(7)17-16-29(39-23(4)36)31(5,6)28(32)20-27(30)37/h15,21,24-25,28-30H,10-14,16-20H2,1-9H3/t21-,24?,25-,28+,29+,30?,32-,33-,34+/m1/s1
InChIKeyMBRZGUNIUXMGOW-OQWZFHNESA-N
MW542.80 g/mol
LogP7.85
Rot. Bonds8

About [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169089015) has the molecular formula C34H54O5 and a molecular weight of 542.80 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169089015
Molecular FormulaC34H54O5
Molecular Weight542.80 g/mol
Exact Mass542.40
IUPAC Name[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O
InChIInChI=1S/C34H54O5/c1-10-24(38-22(3)35)13-11-12-21(2)25-14-19-34(9)30-26(15-18-33(25,34)8)32(7)17-16-29(39-23(4)36)31(5,6)28(32)20-27(30)37/h15,21,24-25,28-30H,10-14,16-20H2,1-9H3/t21-,24?,25-,28+,29+,30?,32-,33-,34+/m1/s1
InChIKeyMBRZGUNIUXMGOW-OQWZFHNESA-N
XLogP7.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405
[(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,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
[(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,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088728
methyl (5R)-5-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089619
(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
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 169089015) is [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CCC(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3C(=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O.
What is the InChIKey of [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MBRZGUNIUXMGOW-OQWZFHNESA-N. The full InChI is InChI=1S/C34H54O5/c1-10-24(38-22(3)35)13-11-12-21(2)25-14-19-34(9)30-26(15-18-33(25,34)8)32(7)17-16-29(39-23(4)36)31(5,6)28(32)20-27(30)37/h15,21,24-25,28-30H,10-14,16-20H2,1-9H3/t21-,24?,25-,28+,29+,30?,32-,33-,34+/m1/s1.
What are the key properties of [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 542.80 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169089015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).