[(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C37H60O11 — CID 162800975

About [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162800975) has the molecular formula C37H60O11 and a molecular weight of 680.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162800975
• Molecular Formula: C37H60O11
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.41
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)CC4=C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C37H60O11/c1-19(17-45-21(3)38)8-7-9-20(2)25-10-11-26-31-27(16-30(41)37(25,26)6)36(5)13-12-24(40)14-23(36)15-28(31)47-35-34(44)33(43)32(42)29(48-35)18-46-22(4)39/h14,19-20,24-35,40-44H,7-13,15-18H2,1-6H3/t19-,20-,24-,25-,26?,27?,28?,29-,30+,31?,32+,33+,34-,35-,36+,37-/m1/s1
• InChIKey: LRSSPUDWEXUPDK-UNZZNSQHSA-N
• XLogP: 3.27
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162800975) is [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H](C)CCC[C@@H](C)[C@H]1CCC2C3C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)CC4=C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is LRSSPUDWEXUPDK-UNZZNSQHSA-N. The full InChI is InChI=1S/C37H60O11/c1-19(17-45-21(3)38)8-7-9-20(2)25-10-11-26-31-27(16-30(41)37(25,26)6)36(5)13-12-24(40)14-23(36)15-28(31)47-35-34(44)33(43)32(42)29(48-35)18-46-22(4)39/h14,19-20,24-35,40-44H,7-13,15-18H2,1-6H3/t19-,20-,24-,25-,26?,27?,28?,29-,30+,31?,32+,33+,34-,35-,36+,37-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 680.88 g/mol, XLogP of 3.27, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162800975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).