[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H50O6 — CID 45044545

IUPAC[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)[C@@](O)(CC(=O)C3C4CCC([C@H](C)CC[C@H](C)C(C)C)C4(C)CC(O)[C@@]32O)C1
InChIInChI=1S/C30H50O6/c1-17(2)18(3)8-9-19(4)22-10-11-23-26-24(32)15-29(34)14-21(36-20(5)31)12-13-28(29,7)30(26,35)25(33)16-27(22,23)6/h17-19,21-23,25-26,33-35H,8-16H2,1-7H3/t18-,19+,21?,22?,23?,25?,26?,27?,28?,29-,30+/m0/s1
InChIKeyBCCTYEHUEJTHPG-OXLFOCHXSA-N
MW506.72 g/mol
LogP4.66
Rot. Bonds6

About [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 45044545) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID45044545
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)[C@@](O)(CC(=O)C3C4CCC([C@H](C)CC[C@H](C)C(C)C)C4(C)CC(O)[C@@]32O)C1
InChIInChI=1S/C30H50O6/c1-17(2)18(3)8-9-19(4)22-10-11-23-26-24(32)15-29(34)14-21(36-20(5)31)12-13-28(29,7)30(26,35)25(33)16-27(22,23)6/h17-19,21-23,25-26,33-35H,8-16H2,1-7H3/t18-,19+,21?,22?,23?,25?,26?,27?,28?,29-,30+/m0/s1
InChIKeyBCCTYEHUEJTHPG-OXLFOCHXSA-N
XLogP4.66
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125034944
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035903
[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
CID 99600732
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 125031493
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 99600728
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 21140659
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 13019955
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031547

Frequently Asked Questions

What is the IUPAC name of [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 45044545) is [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)[C@@](O)(CC(=O)C3C4CCC([C@H](C)CC[C@H](C)C(C)C)C4(C)CC(O)[C@@]32O)C1.
What is the InChIKey of [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BCCTYEHUEJTHPG-OXLFOCHXSA-N. The full InChI is InChI=1S/C30H50O6/c1-17(2)18(3)8-9-19(4)22-10-11-23-26-24(32)15-29(34)14-21(36-20(5)31)12-13-28(29,7)30(26,35)25(33)16-27(22,23)6/h17-19,21-23,25-26,33-35H,8-16H2,1-7H3/t18-,19+,21?,22?,23?,25?,26?,27?,28?,29-,30+/m0/s1.
What are the key properties of [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 506.72 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 45044545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).