[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate

C40H58O4 — CID 53320508

IUPAC[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C40H58O4/c1-26(2)23-29(44-35(42)18-15-28-13-11-10-12-14-28)24-27(3)30-19-20-40(8)36-33(43-9)25-32-31(16-17-34(41)37(32,4)5)38(36,6)21-22-39(30,40)7/h10-15,18,23,25,27,29-31,33-34,36,41H,16-17,19-22,24H2,1-9H3/b18-15+/t27-,29+,30-,31-,33+,34+,36-,38+,39-,40+/m1/s1
InChIKeyBADJBPVQMUKJIM-OVTNZYBPSA-N
MW602.90 g/mol
LogP9.19
Rot. Bonds8

About [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate

[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 53320508) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID53320508
Molecular FormulaC40H58O4
Molecular Weight602.90 g/mol
Exact Mass602.43
IUPAC Name[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C40H58O4/c1-26(2)23-29(44-35(42)18-15-28-13-11-10-12-14-28)24-27(3)30-19-20-40(8)36-33(43-9)25-32-31(16-17-34(41)37(32,4)5)38(36,6)21-22-39(30,40)7/h10-15,18,23,25,27,29-31,33-34,36,41H,16-17,19-22,24H2,1-9H3/b18-15+/t27-,29+,30-,31-,33+,34+,36-,38+,39-,40+/m1/s1
InChIKeyBADJBPVQMUKJIM-OVTNZYBPSA-N
XLogP9.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate (CID 53320508) is [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate is CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)/C=C/c4ccccc4)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is BADJBPVQMUKJIM-OVTNZYBPSA-N. The full InChI is InChI=1S/C40H58O4/c1-26(2)23-29(44-35(42)18-15-28-13-11-10-12-14-28)24-27(3)30-19-20-40(8)36-33(43-9)25-32-31(16-17-34(41)37(32,4)5)38(36,6)21-22-39(30,40)7/h10-15,18,23,25,27,29-31,33-34,36,41H,16-17,19-22,24H2,1-9H3/b18-15+/t27-,29+,30-,31-,33+,34+,36-,38+,39-,40+/m1/s1.
What are the key properties of [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate?
[(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 602.90 g/mol, XLogP of 9.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-6-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 53320508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).