methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate

C31H44O5 — CID 146684204

IUPACmethyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CCC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1
InChIKeyYQAPMBXWOXXAAD-CITBWNQLSA-N
MW496.69 g/mol
LogP5.77
Rot. Bonds5

About methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate

methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate (PubChem CID 146684204) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
PubChem CID146684204
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Namemethyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CCC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1
InChIKeyYQAPMBXWOXXAAD-CITBWNQLSA-N
XLogP5.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate?
The IUPAC name of methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate (CID 146684204) is methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate.
What is the SMILES notation for methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate?
The canonical SMILES for methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate is COC(=O)C(C)=CCC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate?
The InChIKey is YQAPMBXWOXXAAD-CITBWNQLSA-N. The full InChI is InChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1.
What are the key properties of methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate?
methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate has a molecular weight of 496.69 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate is sourced from PubChem (CID 146684204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).