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

C29H48O3 — CID 175288750

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

(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 175288750) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 175288750
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)C(O)CC5(C)COC5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H48O3/c1-6-29(31)14-13-27(4)20(15-29)7-8-21-23-10-9-22(28(23,5)12-11-24(21)27)19(2)25(30)16-26(3)17-32-18-26/h7,19,21-25,30-31H,6,8-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,27-,28+,29-/m0/s1
• InChIKey: ZUOGEWDXUDWYTP-UMRRAEKASA-N
• XLogP: 6.13
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 175288750) is (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)C(O)CC5(C)COC5)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is ZUOGEWDXUDWYTP-UMRRAEKASA-N. The full InChI is InChI=1S/C29H48O3/c1-6-29(31)14-13-27(4)20(15-29)7-8-21-23-10-9-22(28(23,5)12-11-24(21)27)19(2)25(30)16-26(3)17-32-18-26/h7,19,21-25,30-31H,6,8-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,27-,28+,29-/m0/s1.

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

(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 444.70 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 175288750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).