ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

C35H60O6 — CID 155573636

About ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (PubChem CID 155573636) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
• PubChem CID: 155573636
• Molecular Formula: C35H60O6
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.44
• IUPAC Name: ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
• SMILES: CC.CC.COC1CCC2(C)C(CCC3(C)C2C(O)CC2/C(=C(\CCC=C(C)C)C(=O)O)C(OC=O)CC23C)C1C
• InChI: InChI=1S/C31H48O6.2C2H6/c1-18(2)9-8-10-20(28(34)35)26-22-15-23(33)27-29(4)13-12-24(36-7)19(3)21(29)11-14-30(27,5)31(22,6)16-25(26)37-17-32;2*1-2/h9,17,19,21-25,27,33H,8,10-16H2,1-7H3,(H,34,35);2*1-2H3/b26-20-
• InChIKey: INNMAAWLWFKTGE-MOEVNGRJSA-N
• XLogP: 7.98
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The IUPAC name of ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (CID 155573636) is ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.

What is the SMILES notation for ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The canonical SMILES for ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is CC.CC.COC1CCC2(C)C(CCC3(C)C2C(O)CC2/C(=C(\CCC=C(C)C)C(=O)O)C(OC=O)CC23C)C1C.

What is the InChIKey of ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

The InChIKey is INNMAAWLWFKTGE-MOEVNGRJSA-N. The full InChI is InChI=1S/C31H48O6.2C2H6/c1-18(2)9-8-10-20(28(34)35)26-22-15-23(33)27-29(4)13-12-24(36-7)19(3)21(29)11-14-30(27,5)31(22,6)16-25(26)37-17-32;2*1-2/h9,17,19,21-25,27,33H,8,10-16H2,1-7H3,(H,34,35);2*1-2H3/b26-20-;;.

What are the key properties of ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?

ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid has a molecular weight of 576.86 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2Z)-2-(16-formyloxy-11-hydroxy-3-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is sourced from PubChem (CID 155573636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).