methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate

C27H44O6 — CID 71750349

IUPACmethyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1CC[C@H]2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3C[C@H](O)[C@]12C)OCCO5
InChIInChI=1S/C27H44O6/c1-16(5-8-23(30)31-4)18-6-7-19-24-20(14-22(29)26(18,19)3)25(2)9-10-27(32-11-12-33-27)15-17(25)13-21(24)28/h16-22,24,28-29H,5-15H2,1-4H3/t16-,17-,18?,19-,20?,21?,22-,24?,25-,26+/m0/s1
InChIKeyCCYPUJZUSAYHRS-BFQJMNTGSA-N
MW464.64 g/mol
LogP3.92
Rot. Bonds4

About methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate

methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate (PubChem CID 71750349) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
PubChem CID71750349
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Namemethyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1CC[C@H]2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3C[C@H](O)[C@]12C)OCCO5
InChIInChI=1S/C27H44O6/c1-16(5-8-23(30)31-4)18-6-7-19-24-20(14-22(29)26(18,19)3)25(2)9-10-27(32-11-12-33-27)15-17(25)13-21(24)28/h16-22,24,28-29H,5-15H2,1-4H3/t16-,17-,18?,19-,20?,21?,22-,24?,25-,26+/m0/s1
InChIKeyCCYPUJZUSAYHRS-BFQJMNTGSA-N
XLogP3.92
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-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-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-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 134779335
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 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
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate (CID 71750349) is methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate is COC(=O)CC[C@H](C)C1CC[C@H]2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3C[C@H](O)[C@]12C)OCCO5.
What is the InChIKey of methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
The InChIKey is CCYPUJZUSAYHRS-BFQJMNTGSA-N. The full InChI is InChI=1S/C27H44O6/c1-16(5-8-23(30)31-4)18-6-7-19-24-20(14-22(29)26(18,19)3)25(2)9-10-27(32-11-12-33-27)15-17(25)13-21(24)28/h16-22,24,28-29H,5-15H2,1-4H3/t16-,17-,18?,19-,20?,21?,22-,24?,25-,26+/m0/s1.
What are the key properties of methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate?
methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate has a molecular weight of 464.64 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate is sourced from PubChem (CID 71750349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).