2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol

C37H62O6 — CID 159072430

About 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol

2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 159072430) has the molecular formula C37H62O6 and a molecular weight of 602.90 g/mol. Its IUPAC name is 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 159072430
• Molecular Formula: C37H62O6
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.45
• IUPAC Name: 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CC/C=C(\C)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](C)C(C)(C)C3[C@@H](OC3OC(C)C(O)C(O)C3O)C[C@]12C
• InChI: InChI=1S/C37H62O6/c1-20(2)12-11-13-21(3)24-15-17-36(9)28(24)25(38)18-27-35(8)16-14-22(4)34(6,7)32(35)26(19-37(27,36)10)43-33-31(41)30(40)29(39)23(5)42-33/h12-13,22-33,38-41H,11,14-19H2,1-10H3/b21-13+/t22-,23?,24?,25+,26-,27?,28?,29?,30?,31?,32?,33?,35+,36+,37+/m0/s1
• InChIKey: JZVHILFEMDGTBI-HHQAJILZSA-N
• XLogP: 6.40
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol (CID 159072430) is 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol is CC(C)=CC/C=C(\C)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](C)C(C)(C)C3[C@@H](OC3OC(C)C(O)C(O)C3O)C[C@]12C.

What is the InChIKey of 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is JZVHILFEMDGTBI-HHQAJILZSA-N. The full InChI is InChI=1S/C37H62O6/c1-20(2)12-11-13-21(3)24-15-17-36(9)28(24)25(38)18-27-35(8)16-14-22(4)34(6,7)32(35)26(19-37(27,36)10)43-33-31(41)30(40)29(39)23(5)42-33/h12-13,22-33,38-41H,11,14-19H2,1-10H3/b21-13+/t22-,23?,24?,25+,26-,27?,28?,29?,30?,31?,32?,33?,35+,36+,37+/m0/s1.

What are the key properties of 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol?

2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 602.90 g/mol, XLogP of 6.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 159072430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).