methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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

C27H44O7 — CID 99601331

IUPACmethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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]3[C@H](O)C[C@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C27H44O7/c1-15(6-9-23(30)32-4)18-7-8-19-24-20(14-22(29)27(18,19)3)26(2)11-10-17(34-25(31)33-5)12-16(26)13-21(24)28/h15-22,24,28-29H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,20+,21-,22-,24+,26+,27-/m1/s1
InChIKeyRFZCMKPXTUDQSE-WIGNYWIZSA-N
MW480.64 g/mol
LogP4.33
Rot. Bonds5

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 CID99601331
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Namemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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]3[C@H](O)C[C@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C27H44O7/c1-15(6-9-23(30)32-4)18-7-8-19-24-20(14-22(29)27(18,19)3)26(2)11-10-17(34-25(31)33-5)12-16(26)13-21(24)28/h15-22,24,28-29H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,20+,21-,22-,24+,26+,27-/m1/s1
InChIKeyRFZCMKPXTUDQSE-WIGNYWIZSA-N
XLogP4.33
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-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 162051373
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-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 124897048
methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22868253
[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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] 2-chlorobenzoate
CID 101008793
methyl 4-[(10S,13R)-3-amino-7,12-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 146156986
methyl 4-[(3R,10S,12S,13R)-7,12-dihydroxy-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 160829860
methyl 4-[(3S,5S,7R,10S,12S,13R,17R)-3-amino-7,12-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 59920014

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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]3[C@H](O)C[C@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 RFZCMKPXTUDQSE-WIGNYWIZSA-N. The full InChI is InChI=1S/C27H44O7/c1-15(6-9-23(30)32-4)18-7-8-19-24-20(14-22(29)27(18,19)3)26(2)11-10-17(34-25(31)33-5)12-16(26)13-21(24)28/h15-22,24,28-29H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,20+,21-,22-,24+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 480.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).