methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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

C27H44O5 — CID 175596833

IUPACmethyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CCCC(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5/c1-16(9-12-25(30)31-5)19-10-11-20-18-15-23(29)22-7-6-8-24(32-17(2)28)27(22,4)21(18)13-14-26(19,20)3/h16,18-24,29H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22+,23+,24?,26-,27-/m1/s1
InChIKeyFBZWQGDQGPBYMI-KNQMQWDVSA-N
MW448.64 g/mol
LogP5.14
Rot. Bonds5

About methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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

methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 (PubChem CID 175596833) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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
PubChem CID175596833
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namemethyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CCCC(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O5/c1-16(9-12-25(30)31-5)19-10-11-20-18-15-23(29)22-7-6-8-24(32-17(2)28)27(22,4)21(18)13-14-26(19,20)3/h16,18-24,29H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22+,23+,24?,26-,27-/m1/s1
InChIKeyFBZWQGDQGPBYMI-KNQMQWDVSA-N
XLogP5.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 with MolForge

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Related Compounds

methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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 11897851
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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 167556503
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-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 134843594
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 (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-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-1-yl] acetate
CID 20837655
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-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]oxy]oxane-2-carboxylate
CID 10462591
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid;methanol;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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;sulfuric acid
CID 158369223
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-7-acetyloxy-3-hydroxy-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 125029686
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-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 126640718

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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?
The IUPAC name of methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 175596833) is methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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.
What is the SMILES notation for methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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?
The canonical SMILES for methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4CCCC(OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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?
The InChIKey is FBZWQGDQGPBYMI-KNQMQWDVSA-N. The full InChI is InChI=1S/C27H44O5/c1-16(9-12-25(30)31-5)19-10-11-20-18-15-23(29)22-7-6-8-24(32-17(2)28)27(22,4)21(18)13-14-26(19,20)3/h16,18-24,29H,6-15H2,1-5H3/t16-,18+,19-,20+,21+,22+,23+,24?,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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?
methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 has a molecular weight of 448.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-6-hydroxy-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 is sourced from PubChem (CID 175596833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).