methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C25H38O2 — CID 45048680

IUPACmethyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C=CCCC4(C)C3C=CC21C
InChIInChI=1S/C25H38O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,14,16-22H,6,8-13,15H2,1-4H3/t17-,18?,19?,20?,21?,22?,24?,25?/m1/s1
InChIKeyOZFUSVFBHIPUTK-FWEGCFLISA-N
MW370.58 g/mol
LogP6.18
Rot. Bonds4

About methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 45048680) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
PubChem CID45048680
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Namemethyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C=CCCC4(C)C3C=CC21C
InChIInChI=1S/C25H38O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,14,16-22H,6,8-13,15H2,1-4H3/t17-,18?,19?,20?,21?,22?,24?,25?/m1/s1
InChIKeyOZFUSVFBHIPUTK-FWEGCFLISA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The IUPAC name of methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 45048680) is methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.
What is the SMILES notation for methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The canonical SMILES for methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3CCC4C=CCCC4(C)C3C=CC21C.
What is the InChIKey of methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
The InChIKey is OZFUSVFBHIPUTK-FWEGCFLISA-N. The full InChI is InChI=1S/C25H38O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,14,16-22H,6,8-13,15H2,1-4H3/t17-,18?,19?,20?,21?,22?,24?,25?/m1/s1.
What are the key properties of methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?
methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 370.58 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 45048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).