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

C34H56O6 — CID 23426844

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

2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 23426844) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 23426844
• Molecular Formula: C34H56O6
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.41
• IUPAC Name: 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C=C(CCC(C)C1[C@@H](O)CC2C3CC=C4C[C@@H](OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC21C)C(C)C
• InChI: InChI=1S/C34H56O6/c1-18(2)19(3)8-9-20(4)28-27(35)17-26-24-11-10-22-16-23(40-32-31(38)30(37)29(36)21(5)39-32)12-14-33(22,6)25(24)13-15-34(26,28)7/h10,18,20-21,23-32,35-38H,3,8-9,11-17H2,1-2,4-7H3/t20?,21?,23-,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?/m0/s1
• InChIKey: AZOQCLUPGYXSJW-IRFIDEOPSA-N
• XLogP: 5.38
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 23426844) is 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is C=C(CCC(C)C1[C@@H](O)CC2C3CC=C4C[C@@H](OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC21C)C(C)C.

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

The InChIKey is AZOQCLUPGYXSJW-IRFIDEOPSA-N. The full InChI is InChI=1S/C34H56O6/c1-18(2)19(3)8-9-20(4)28-27(35)17-26-24-11-10-22-16-23(40-32-31(38)30(37)29(36)21(5)39-32)12-14-33(22,6)25(24)13-15-34(26,28)7/h10,18,20-21,23-32,35-38H,3,8-9,11-17H2,1-2,4-7H3/t20?,21?,23-,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?/m0/s1.

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

2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 560.82 g/mol, XLogP of 5.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,16S)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 23426844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).