[(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C34H54O4 — CID 59649465

About [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 59649465) has the molecular formula C34H54O4 and a molecular weight of 526.80 g/mol. Its IUPAC name is [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 59649465
• Molecular Formula: C34H54O4
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40
• IUPAC Name: [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](C)[C@@H](C)[C@@H]4[C@@H](C)[C@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(C)=O
• InChI: InChI=1S/C34H54O4/c1-19(2)12-11-13-25(23(6)35)29-26-14-15-28-32(8)17-16-20(3)21(4)30(32)22(5)31(37)34(28,10)33(26,9)18-27(29)38-24(7)36/h12,20-22,26-28,30-31,37H,11,13-18H2,1-10H3/b29-25-/t20-,21-,22-,26+,27+,28+,30-,31+,32-,33+,34-/m1/s1
• InChIKey: UTQXYMMKXUCZIM-YPLSZMHUSA-N
• XLogP: 7.69
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.80
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The IUPAC name of [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 59649465) is [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

What is the SMILES notation for [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The canonical SMILES for [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](C)[C@@H](C)[C@@H]4[C@@H](C)[C@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(C)=O.

What is the InChIKey of [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The InChIKey is UTQXYMMKXUCZIM-YPLSZMHUSA-N. The full InChI is InChI=1S/C34H54O4/c1-19(2)12-11-13-25(23(6)35)29-26-14-15-28-32(8)17-16-20(3)21(4)30(32)22(5)31(37)34(28,10)33(26,9)18-27(29)38-24(7)36/h12,20-22,26-28,30-31,37H,11,13-18H2,1-10H3/b29-25-/t20-,21-,22-,26+,27+,28+,30-,31+,32-,33+,34-/m1/s1.

What are the key properties of [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

[(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 526.80 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 59649465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).