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

C36H62O7 — CID 156624319

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

(2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 156624319) has the molecular formula C36H62O7 and a molecular weight of 606.89 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 156624319
• Molecular Formula: C36H62O7
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.45
• IUPAC Name: (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
• InChI: InChI=1S/C36H62O7/c1-20(2)11-10-15-36(9,43-31-30(41)29(40)28(39)21(3)42-31)22-12-17-35(8)27(22)23(37)19-25-33(6)16-14-26(38)32(4,5)24(33)13-18-34(25,35)7/h11,21-31,37-41H,10,12-19H2,1-9H3/t21?,22?,23-,24?,25?,26+,27?,28+,29+,30?,31+,33+,34-,35-,36+/m1/s1
• InChIKey: YUQQHMXDVLUMTH-LMGZLHQSSA-N
• XLogP: 5.35
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol (CID 156624319) is (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=CCC[C@](C)(O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C.

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

The InChIKey is YUQQHMXDVLUMTH-LMGZLHQSSA-N. The full InChI is InChI=1S/C36H62O7/c1-20(2)11-10-15-36(9,43-31-30(41)29(40)28(39)21(3)42-31)22-12-17-35(8)27(22)23(37)19-25-33(6)16-14-26(38)32(4,5)24(33)13-18-34(25,35)7/h11,21-31,37-41H,10,12-19H2,1-9H3/t21?,22?,23-,24?,25?,26+,27?,28+,29+,30?,31+,33+,34-,35-,36+/m1/s1.

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

(2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 606.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(2S)-2-[(3S,8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 156624319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).