ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal

C29H50O2 — CID 145230552

About ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal

ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal (PubChem CID 145230552) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal.

Molecular Properties

• Compound Name: ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
• PubChem CID: 145230552
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
• SMILES: CC.CC[C@]1(O)CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC=O)C1
• InChI: InChI=1S/C27H44O2.C2H6/c1-5-27(29)16-15-25(3)20(18-27)9-10-21-23-12-11-22(19(2)8-6-7-17-28)26(23,4)14-13-24(21)25;1-2/h9,17,19,21-24,29H,5-8,10-16,18H2,1-4H3;1-2H3/t19-,21?,22?,23?,24?,25?,26?,27+;/m1./s1
• InChIKey: NLZVGOPLZRIXGN-IZLASXCDSA-N
• XLogP: 7.74
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal?

The IUPAC name of ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal (CID 145230552) is ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal.

What is the SMILES notation for ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal?

The canonical SMILES for ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal is CC.CC[C@]1(O)CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC=O)C1.

What is the InChIKey of ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal?

The InChIKey is NLZVGOPLZRIXGN-IZLASXCDSA-N. The full InChI is InChI=1S/C27H44O2.C2H6/c1-5-27(29)16-15-25(3)20(18-27)9-10-21-23-12-11-22(19(2)8-6-7-17-28)26(23,4)14-13-24(21)25;1-2/h9,17,19,21-24,29H,5-8,10-16,18H2,1-4H3;1-2H3/t19-,21?,22?,23?,24?,25?,26?,27+;/m1./s1.

What are the key properties of ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal?

ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal has a molecular weight of 430.72 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal is sourced from PubChem (CID 145230552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).