[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H48O4 — CID 45044499

About [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 45044499) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 45044499
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C3C(=CC[C@@]2(O)C1)C1CCC([C@H](C)/C=C/[C@H](C)C(C)C)C1(C)CC3O
• InChI: InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-13-15-30(33)16-22(34-21(5)31)12-14-29(30,7)27(23)26(32)17-28(24,25)6/h8-9,13,18-20,22,24-27,32-33H,10-12,14-17H2,1-7H3/b9-8+/t19-,20+,22?,24?,25?,26?,27?,28?,29?,30+/m0/s1
• InChIKey: SLZZBNUTQBOBSD-LBRLIKFYSA-N
• XLogP: 6.07
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 45044499) is [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C3C(=CC[C@@]2(O)C1)C1CCC([C@H](C)/C=C/[C@H](C)C(C)C)C1(C)CC3O.

What is the InChIKey of [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is SLZZBNUTQBOBSD-LBRLIKFYSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-13-15-30(33)16-22(34-21(5)31)12-14-29(30,7)27(23)26(32)17-28(24,25)6/h8-9,13,18-20,22,24-27,32-33H,10-12,14-17H2,1-7H3/b9-8+/t19-,20+,22?,24?,25?,26?,27?,28?,29?,30+/m0/s1.

What are the key properties of [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 472.71 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 45044499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).