[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate

C33H40O5 — CID 122178822

IUPAC[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C33H40O5/c1-30(2)25-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23-12-11-22(21-17-28(35)37-19-21)31(23,3)15-13-24(33)32(25,4)16-14-26(30)34/h6-10,12,17,22,24-25,27H,11,13-16,18-19H2,1-5H3/t22-,24+,25-,27+,31-,32+,33-/m0/s1
InChIKeyJVJYIUSSJCBVHK-SZDGHHOWSA-N
MW516.68 g/mol
LogP6.48
Rot. Bonds3

About [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate

[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 122178822) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID122178822
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C33H40O5/c1-30(2)25-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23-12-11-22(21-17-28(35)37-19-21)31(23,3)15-13-24(33)32(25,4)16-14-26(30)34/h6-10,12,17,22,24-25,27H,11,13-16,18-19H2,1-5H3/t22-,24+,25-,27+,31-,32+,33-/m0/s1
InChIKeyJVJYIUSSJCBVHK-SZDGHHOWSA-N
XLogP6.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 122178822) is [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12.
What is the InChIKey of [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is JVJYIUSSJCBVHK-SZDGHHOWSA-N. The full InChI is InChI=1S/C33H40O5/c1-30(2)25-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23-12-11-22(21-17-28(35)37-19-21)31(23,3)15-13-24(33)32(25,4)16-14-26(30)34/h6-10,12,17,22,24-25,27H,11,13-16,18-19H2,1-5H3/t22-,24+,25-,27+,31-,32+,33-/m0/s1.
What are the key properties of [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 516.68 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 122178822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).