2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C41H68O10 — CID 163060700

About 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163060700) has the molecular formula C41H68O10 and a molecular weight of 720.99 g/mol. Its IUPAC name is 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163060700
• Molecular Formula: C41H68O10
• Molecular Weight: 720.99 g/mol
• Exact Mass: 720.48
• IUPAC Name: 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC[C@@]21C)C(C)C
• InChI: InChI=1S/C41H68O10/c1-8-24(22(2)3)10-9-23(4)27-11-12-30-40(27,6)18-15-31-39(5)17-14-26(19-25(39)13-16-41(30,31)7)49-38-36(32(44)28(43)21-48-38)51-37-35(47)34(46)33(45)29(20-42)50-37/h9-10,13,22-24,26-38,42-47H,8,11-12,14-21H2,1-7H3/b10-9+/t23-,24-,26+,27-,28?,29?,30-,31-,32?,33?,34?,35?,36?,37?,38?,39+,40-,41+/m1/s1
• InChIKey: VXVVLTGIGDHWTQ-WFNORYBJSA-N
• XLogP: 4.48
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.99
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163060700) is 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC[C@@]21C)C(C)C.

What is the InChIKey of 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VXVVLTGIGDHWTQ-WFNORYBJSA-N. The full InChI is InChI=1S/C41H68O10/c1-8-24(22(2)3)10-9-23(4)27-11-12-30-40(27,6)18-15-31-39(5)17-14-26(19-25(39)13-16-41(30,31)7)49-38-36(32(44)28(43)21-48-38)51-37-35(47)34(46)33(45)29(20-42)50-37/h9-10,13,22-24,26-38,42-47H,8,11-12,14-21H2,1-7H3/b10-9+/t23-,24-,26+,27-,28?,29?,30-,31-,32?,33?,34?,35?,36?,37?,38?,39+,40-,41+/m1/s1.

What are the key properties of 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 720.99 g/mol, XLogP of 4.48, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163060700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).