methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H44O4 — CID 22795223

IUPACmethyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C(C)=O)CC4CC(C(C)=O)CC[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C29H44O4/c1-17(7-10-26(32)33-6)23-8-9-24-27-22(19(3)31)16-21-15-20(18(2)30)11-13-28(21,4)25(27)12-14-29(23,24)5/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3/t17-,20?,21?,22?,23-,24+,25+,27+,28+,29-/m1/s1
InChIKeyHKPRPISXKKVQKN-XDPOTXPJSA-N
MW456.67 g/mol
LogP6.03
Rot. Bonds6

About methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 22795223) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID22795223
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Namemethyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C(C)=O)CC4CC(C(C)=O)CC[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C29H44O4/c1-17(7-10-26(32)33-6)23-8-9-24-27-22(19(3)31)16-21-15-20(18(2)30)11-13-28(21,4)25(27)12-14-29(23,24)5/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3/t17-,20?,21?,22?,23-,24+,25+,27+,28+,29-/m1/s1
InChIKeyHKPRPISXKKVQKN-XDPOTXPJSA-N
XLogP6.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 22795223) is methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C(C)=O)CC4CC(C(C)=O)CC[C@]4(C)[C@H]3C=C[C@]12C.
What is the InChIKey of methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is HKPRPISXKKVQKN-XDPOTXPJSA-N. The full InChI is InChI=1S/C29H44O4/c1-17(7-10-26(32)33-6)23-8-9-24-27-22(19(3)31)16-21-15-20(18(2)30)11-13-28(21,4)25(27)12-14-29(23,24)5/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3/t17-,20?,21?,22?,23-,24+,25+,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 456.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-3,7-diacetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 22795223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).