[(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] 4-methoxybenzoate

C39H58O5 — CID 50994425

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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C=C(C)C)C[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4[C@@H](OC)C=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@]23C)cc1
InChIInChI=1S/C39H58O5/c1-24(2)21-28(44-35(41)26-11-13-27(42-9)14-12-26)22-25(3)29-17-18-39(8)34-32(43-10)23-31-30(15-16-33(40)36(31,4)5)37(34,6)19-20-38(29,39)7/h11-14,21,23,25,28-30,32-34,40H,15-20,22H2,1-10H3/t25-,28+,29-,30-,32+,33+,34-,37+,38-,39+/m1/s1
InChIKeyNPGBXYSTOACVFB-OSYADQOCSA-N
MW606.89 g/mol
LogP8.80
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] 4-methoxybenzoate

[(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] 4-methoxybenzoate (PubChem CID 50994425) has the molecular formula C39H58O5 and a molecular weight of 606.89 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] 4-methoxybenzoate.

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] 4-methoxybenzoate
PubChem CID50994425
Molecular FormulaC39H58O5
Molecular Weight606.89 g/mol
Exact Mass606.43
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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C=C(C)C)C[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4[C@@H](OC)C=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@]23C)cc1
InChIInChI=1S/C39H58O5/c1-24(2)21-28(44-35(41)26-11-13-27(42-9)14-12-26)22-25(3)29-17-18-39(8)34-32(43-10)23-31-30(15-16-33(40)36(31,4)5)37(34,6)19-20-38(29,39)7/h11-14,21,23,25,28-30,32-34,40H,15-20,22H2,1-10H3/t25-,28+,29-,30-,32+,33+,34-,37+,38-,39+/m1/s1
InChIKeyNPGBXYSTOACVFB-OSYADQOCSA-N
XLogP8.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] 4-methoxybenzoate 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] 4-methoxybenzoate?
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] 4-methoxybenzoate (CID 50994425) 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] 4-methoxybenzoate.
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] 4-methoxybenzoate?
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] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C=C(C)C)C[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4[C@@H](OC)C=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@]23C)cc1.
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] 4-methoxybenzoate?
The InChIKey is NPGBXYSTOACVFB-OSYADQOCSA-N. The full InChI is InChI=1S/C39H58O5/c1-24(2)21-28(44-35(41)26-11-13-27(42-9)14-12-26)22-25(3)29-17-18-39(8)34-32(43-10)23-31-30(15-16-33(40)36(31,4)5)37(34,6)19-20-38(29,39)7/h11-14,21,23,25,28-30,32-34,40H,15-20,22H2,1-10H3/t25-,28+,29-,30-,32+,33+,34-,37+,38-,39+/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] 4-methoxybenzoate?
[(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] 4-methoxybenzoate has a molecular weight of 606.89 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-methoxybenzoate is sourced from PubChem (CID 50994425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).