1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

C26H36O3 — CID 88826033

IUPAC1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1CCC2=C3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H36O3/c1-17(29-23(28)24(2,3)4)20-11-12-21-19-10-9-18-8-6-7-14-26(18,16-27)22(19)13-15-25(20,21)5/h6-10,17,20,22,27H,11-16H2,1-5H3/t17?,20-,22+,25-,26-/m1/s1
InChIKeyAHORDIUIOVPNHN-UUEKEABQSA-N
MW396.57 g/mol
LogP5.52
Rot. Bonds3

About 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 88826033) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
PubChem CID88826033
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1CCC2=C3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H36O3/c1-17(29-23(28)24(2,3)4)20-11-12-21-19-10-9-18-8-6-7-14-26(18,16-27)22(19)13-15-25(20,21)5/h6-10,17,20,22,27H,11-16H2,1-5H3/t17?,20-,22+,25-,26-/m1/s1
InChIKeyAHORDIUIOVPNHN-UUEKEABQSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (CID 88826033) is 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[C@H]1CCC2=C3C=CC4=CC=CC[C@]4(CO)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is AHORDIUIOVPNHN-UUEKEABQSA-N. The full InChI is InChI=1S/C26H36O3/c1-17(29-23(28)24(2,3)4)20-11-12-21-19-10-9-18-8-6-7-14-26(18,16-27)22(19)13-15-25(20,21)5/h6-10,17,20,22,27H,11-16H2,1-5H3/t17?,20-,22+,25-,26-/m1/s1.
What are the key properties of 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 396.57 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88826033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).