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

C38H66O6 — CID 69399932

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

(2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol (PubChem CID 69399932) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol
• PubChem CID: 69399932
• Molecular Formula: C38H66O6
• Molecular Weight: 618.94 g/mol
• Exact Mass: 618.49
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCOC[C@H]1O[C@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H66O6/c1-7-8-9-21-42-23-32-33(39)34(40)35(41)36(44-32)43-27-17-19-37(5)26(22-27)13-14-28-30-16-15-29(25(4)12-10-11-24(2)3)38(30,6)20-18-31(28)37/h13,24-25,27-36,39-41H,7-12,14-23H2,1-6H3/t25-,27?,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
• InChIKey: AJJNXRCUNNKNQY-IQVHVZKYSA-N
• XLogP: 7.43
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.94
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol (CID 69399932) is (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol is CCCCCOC[C@H]1O[C@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is AJJNXRCUNNKNQY-IQVHVZKYSA-N. The full InChI is InChI=1S/C38H66O6/c1-7-8-9-21-42-23-32-33(39)34(40)35(41)36(44-32)43-27-17-19-37(5)26(22-27)13-14-28-30-16-15-29(25(4)12-10-11-24(2)3)38(30,6)20-18-31(28)37/h13,24-25,27-36,39-41H,7-12,14-23H2,1-6H3/t25-,27?,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol has a molecular weight of 618.94 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69399932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).