methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H44O5 — CID 138615983

IUPACmethyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(C)CC(=O)[C@]12C
InChIInChI=1S/C28H44O5/c1-17(7-12-25(31)32-6)21-10-11-23-22-9-8-19-15-20(33-18(2)29)13-14-26(19,3)27(22,4)16-24(30)28(21,23)5/h17,19-23H,7-16H2,1-6H3/t17-,19-,20-,21-,22+,23+,26+,27+,28-/m1/s1
InChIKeyBNTYRBWGRRGXQD-HNCWAVGSSA-N
MW460.66 g/mol
LogP5.74
Rot. Bonds5

About methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 138615983) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID138615983
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(C)CC(=O)[C@]12C
InChIInChI=1S/C28H44O5/c1-17(7-12-25(31)32-6)21-10-11-23-22-9-8-19-15-20(33-18(2)29)13-14-26(19,3)27(22,4)16-24(30)28(21,23)5/h17,19-23H,7-16H2,1-6H3/t17-,19-,20-,21-,22+,23+,26+,27+,28-/m1/s1
InChIKeyBNTYRBWGRRGXQD-HNCWAVGSSA-N
XLogP5.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166948675
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 138615983) is methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(C)CC(=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is BNTYRBWGRRGXQD-HNCWAVGSSA-N. The full InChI is InChI=1S/C28H44O5/c1-17(7-12-25(31)32-6)21-10-11-23-22-9-8-19-15-20(33-18(2)29)13-14-26(19,3)27(22,4)16-24(30)28(21,23)5/h17,19-23H,7-16H2,1-6H3/t17-,19-,20-,21-,22+,23+,26+,27+,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 460.66 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 138615983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).