[(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate

C29H37IO4 — CID 124894731

About [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate

[(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (PubChem CID 124894731) has the molecular formula C29H37IO4 and a molecular weight of 576.52 g/mol. Its IUPAC name is [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

Molecular Properties

• Compound Name: [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• PubChem CID: 124894731
• Molecular Formula: C29H37IO4
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
• SMILES: CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C29H37IO4/c1-17-14-25-23-9-8-20-16-22(34-26(32)19-6-5-7-21(30)15-19)10-12-27(20,3)24(23)11-13-28(25,4)29(17,33)18(2)31/h5-7,11,15,17,20,22-23,25,33H,8-10,12-14,16H2,1-4H3/t17-,20+,22-,23-,25-,27+,28+,29+/m1/s1
• InChIKey: RHCMOQFYLNZMFY-WXLXQRNISA-N
• XLogP: 6.35
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The IUPAC name of [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate (CID 124894731) is [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate.

What is the SMILES notation for [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The canonical SMILES for [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

The InChIKey is RHCMOQFYLNZMFY-WXLXQRNISA-N. The full InChI is InChI=1S/C29H37IO4/c1-17-14-25-23-9-8-20-16-22(34-26(32)19-6-5-7-21(30)15-19)10-12-27(20,3)24(23)11-13-28(25,4)29(17,33)18(2)31/h5-7,11,15,17,20,22-23,25,33H,8-10,12-14,16H2,1-4H3/t17-,20+,22-,23-,25-,27+,28+,29+/m1/s1.

What are the key properties of [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate?

[(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate has a molecular weight of 576.52 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate is sourced from PubChem (CID 124894731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).