(2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol

C34H56O8 — CID 11801603

About (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol (PubChem CID 11801603) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol
• PubChem CID: 11801603
• Molecular Formula: C34H56O8
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.40
• IUPAC Name: (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol
• SMILES: CC(C)/C(=C/CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3/b20-10+/t19-,21+,23+,24-,25?,26+,27-,28-,30+,31-,32-,33-,34-/m1/s1
• InChIKey: AJGNSLVGGULVMR-WJRRFQGPSA-N
• XLogP: 3.47
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol (CID 11801603) is (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol is CC(C)/C(=C/CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol?

The InChIKey is AJGNSLVGGULVMR-WJRRFQGPSA-N. The full InChI is InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3/b20-10+/t19-,21+,23+,24-,25?,26+,27-,28-,30+,31-,32-,33-,34-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol has a molecular weight of 592.81 g/mol, XLogP of 3.47, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11801603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).