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

C27H41BrO5 — CID 124922202

IUPACmethyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C27H41BrO5/c1-15(6-11-24(31)32-5)18-9-10-19-17-7-8-20-25(28)22(30)12-13-26(20,3)21(17)14-23(27(18,19)4)33-16(2)29/h15,17-21,23,25H,6-14H2,1-5H3/t15-,17-,18+,19-,20+,21-,23-,25+,26+,27-/m1/s1
InChIKeyYNWYOSBEGUAVTN-GCXIURDESA-N
MW525.52 g/mol
LogP5.72
Rot. Bonds5

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

methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 124922202) has the molecular formula C27H41BrO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID124922202
Molecular FormulaC27H41BrO5
Molecular Weight525.52 g/mol
Exact Mass524.21
IUPAC Namemethyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C27H41BrO5/c1-15(6-11-24(31)32-5)18-9-10-19-17-7-8-20-25(28)22(30)12-13-26(20,3)21(17)14-23(27(18,19)4)33-16(2)29/h15,17-21,23,25H,6-14H2,1-5H3/t15-,17-,18+,19-,20+,21-,23-,25+,26+,27-/m1/s1
InChIKeyYNWYOSBEGUAVTN-GCXIURDESA-N
XLogP5.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922205
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
methyl (4R)-4-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-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 91884937
methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-3,3-dihydroperoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23631717
methyl (4R)-4-[(3R,3aR,4S,6R)-4-acetyloxy-6-but-3-ynyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]pentanoate
CID 170908044
3-[[(8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl]oxy]-3-oxopropanoic acid
CID 102184946
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
methyl (4R)-4-[(1R,3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-1,3-dihydroxy-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 162860828
ethyl (4R)-4-[(5S,10R,13R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139575099
ethyl (4S)-4-[(3R,5R,6R,8S,9R,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-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 162877791
ethyl (4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13S,14R,17S)-3,12-diacetyloxy-6-bromo-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 125031744

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 124922202) is methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is YNWYOSBEGUAVTN-GCXIURDESA-N. The full InChI is InChI=1S/C27H41BrO5/c1-15(6-11-24(31)32-5)18-9-10-19-17-7-8-20-25(28)22(30)12-13-26(20,3)21(17)14-23(27(18,19)4)33-16(2)29/h15,17-21,23,25H,6-14H2,1-5H3/t15-,17-,18+,19-,20+,21-,23-,25+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 525.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 124922202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).