methyl 4-(3,7-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)-2-methylpentanoate

C26H44O4 — CID 73408913

IUPACmethyl 4-(3,7-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)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O4/c1-15(12-16(2)24(29)30-5)19-6-7-20-23-21(9-11-26(19,20)4)25(3)10-8-18(27)13-17(25)14-22(23)28/h15-23,27-28H,6-14H2,1-5H3
InChIKeyMGFFDRHIBJFBHB-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.81
Rot. Bonds4

About methyl 4-(3,7-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)-2-methylpentanoate

methyl 4-(3,7-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)-2-methylpentanoate (PubChem CID 73408913) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl 4-(3,7-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)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(3,7-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)-2-methylpentanoate
PubChem CID73408913
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl 4-(3,7-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)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O4/c1-15(12-16(2)24(29)30-5)19-6-7-20-23-21(9-11-26(19,20)4)25(3)10-8-18(27)13-17(25)14-22(23)28/h15-23,27-28H,6-14H2,1-5H3
InChIKeyMGFFDRHIBJFBHB-UHFFFAOYSA-N
XLogP4.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3,7-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)-2-methylpentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(7R,10S,13R)-7-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]-2-methylpentanoate
CID 134179217
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-2-methylpentanoic acid
CID 22860325
[(3R)-3-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-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]-1-methoxycarbonyloxybutyl] methyl carbonate
CID 70556941
sodium (4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-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]-2-methylpentanoate
CID 23682080
methyl (2S)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]-4-methylpentanoate
CID 11103320
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-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 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-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 13229461
methyl 4-[(10S,13R)-3,7-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 146158549
4-(3,7-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)-2-hydroxypentanoic acid
CID 14557909
2-[[(2R,4R)-4-[(3R,7R,10S,13R,17R)-3,7-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]-2-methylpentanoyl]amino]ethanesulfonic acid
CID 25000620
(3R)-3-[(3R,5S,8R,10S,13R,17R)-3,7-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]butanoic acid
CID 140892991
(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-3,7-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]pentanehydrazide
CID 124916341

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,7-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)-2-methylpentanoate?
The IUPAC name of methyl 4-(3,7-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)-2-methylpentanoate (CID 73408913) is methyl 4-(3,7-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)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(3,7-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)-2-methylpentanoate?
The canonical SMILES for methyl 4-(3,7-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)-2-methylpentanoate is COC(=O)C(C)CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of methyl 4-(3,7-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)-2-methylpentanoate?
The InChIKey is MGFFDRHIBJFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-15(12-16(2)24(29)30-5)19-6-7-20-23-21(9-11-26(19,20)4)25(3)10-8-18(27)13-17(25)14-22(23)28/h15-23,27-28H,6-14H2,1-5H3.
What are the key properties of methyl 4-(3,7-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)-2-methylpentanoate?
methyl 4-(3,7-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)-2-methylpentanoate has a molecular weight of 420.63 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,7-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)-2-methylpentanoate is sourced from PubChem (CID 73408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).