(3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H54O9 — CID 138967138

About (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 138967138) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 138967138
• Molecular Formula: C35H54O9
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.38
• IUPAC Name: (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC(=O)OC1CC2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4(C)COC4)CC[C@H]3C12
• InChI: InChI=1S/C35H54O9/c1-20(8-11-31(39)41-19-33(5)17-40-18-33)26-9-10-27-32-28(16-30(35(26,27)7)44-23(4)38)34(6)13-12-25(42-21(2)36)14-24(34)15-29(32)43-22(3)37/h20,24-30,32H,8-19H2,1-7H3/t20-,24?,25-,26-,27+,28+,29?,30+,32?,34+,35-/m1/s1
• InChIKey: YAVFOUMHSJLXNB-XGJNIFLFSA-N
• XLogP: 5.66
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 138967138) is (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC(=O)OC1CC2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC4(C)COC4)CC[C@H]3C12.

What is the InChIKey of (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is YAVFOUMHSJLXNB-XGJNIFLFSA-N. The full InChI is InChI=1S/C35H54O9/c1-20(8-11-31(39)41-19-33(5)17-40-18-33)26-9-10-27-32-28(16-30(35(26,27)7)44-23(4)38)34(6)13-12-25(42-21(2)36)14-24(34)15-29(32)43-22(3)37/h20,24-30,32H,8-19H2,1-7H3/t20-,24?,25-,26-,27+,28+,29?,30+,32?,34+,35-/m1/s1.

What are the key properties of (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 618.81 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 138967138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).