[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

C33H50O7 — CID 22832203

IUPAC[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC3C(CC=C4C[C@H](O)[C@H](OC(C)=O)C[C@@]43C)C1C[C@@H](OC(C)=O)[C@@H]2C(C)/C=C/CC(C)C
InChIInChI=1S/C33H50O7/c1-19(2)9-8-10-20(3)31-29(39-22(5)35)16-27-25-12-11-24-15-28(37)30(40-23(6)36)17-32(24,7)26(25)13-14-33(27,31)18-38-21(4)34/h8,10-11,19-20,25-31,37H,9,12-18H2,1-7H3/b10-8+/t20?,25?,26?,27?,28-,29+,30+,31-,32-,33+/m0/s1
InChIKeyPOTGHKHPKJAJDX-KRQAFRQYSA-N
MW558.76 g/mol
LogP5.79
Rot. Bonds8

About [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 22832203) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID22832203
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC3C(CC=C4C[C@H](O)[C@H](OC(C)=O)C[C@@]43C)C1C[C@@H](OC(C)=O)[C@@H]2C(C)/C=C/CC(C)C
InChIInChI=1S/C33H50O7/c1-19(2)9-8-10-20(3)31-29(39-22(5)35)16-27-25-12-11-24-15-28(37)30(40-23(6)36)17-32(24,7)26(25)13-14-33(27,31)18-38-21(4)34/h8,10-11,19-20,25-31,37H,9,12-18H2,1-7H3/b10-8+/t20?,25?,26?,27?,28-,29+,30+,31-,32-,33+/m0/s1
InChIKeyPOTGHKHPKJAJDX-KRQAFRQYSA-N
XLogP5.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11122619
[(3S,9S,10R,13S,16S)-16-acetyloxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 46865326
[(3S,8S,9S,10R,13S,14S,16S,17R)-16-acetyloxy-17-[(1S)-1-[(2S,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10918313
[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 22832273
(3S)-10,13-dimethyl-17-[(Z)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428693
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328
[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752398
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125113764
[(8S,9R,10R,13S,14S)-17-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91418979
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 22832203) is [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CCC3C(CC=C4C[C@H](O)[C@H](OC(C)=O)C[C@@]43C)C1C[C@@H](OC(C)=O)[C@@H]2C(C)/C=C/CC(C)C.
What is the InChIKey of [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is POTGHKHPKJAJDX-KRQAFRQYSA-N. The full InChI is InChI=1S/C33H50O7/c1-19(2)9-8-10-20(3)31-29(39-22(5)35)16-27-25-12-11-24-15-28(37)30(40-23(6)36)17-32(24,7)26(25)13-14-33(27,31)18-38-21(4)34/h8,10-11,19-20,25-31,37H,9,12-18H2,1-7H3/b10-8+/t20?,25?,26?,27?,28-,29+,30+,31-,32-,33+/m0/s1.
What are the key properties of [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 558.76 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 22832203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).