2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

C94H167N3O18S3 — CID 163649995

About 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (PubChem CID 163649995) has the molecular formula C94H167N3O18S3 and a molecular weight of 1723.57 g/mol. Its IUPAC name is 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• PubChem CID: 163649995
• Molecular Formula: C94H167N3O18S3
• Molecular Weight: 1723.57 g/mol
• Exact Mass: 1722.14
• IUPAC Name: 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• SMILES: CC(C)OC1CCC2(C)C(C1)CC(OC(C)C)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC12.CCOC1CC2CC(OC(C)C)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC3C12.CCOC1CCC2(C)C(C1)CC(OC(C)C)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC12
• InChI: InChI=1S/C32H57NO6S.2C31H55NO6S/c1-20(2)38-24-12-14-31(6)23(18-24)19-28(39-21(3)4)30-26-10-9-25(32(26,7)15-13-27(30)31)22(5)8-11-29(34)33-16-17-40(35,36)37;1-7-37-27-19-22-18-23(38-20(2)3)12-14-30(22,5)26-13-15-31(6)24(9-10-25(31)29(26)27)21(4)8-11-28(33)32-16-17-39(34,35)36;1-7-37-23-12-14-30(5)22(18-23)19-27(38-20(2)3)29-25-10-9-24(31(25,6)15-13-26(29)30)21(4)8-11-28(33)32-16-17-39(34,35)36/h20-28,30H,8-19H2,1-7H3,(H,33,34)(H,35,36,37);2*20-27,29H,7-19H2,1-6H3,(H,32,33)(H,34,35,36)
• InChIKey: ILLFKBYFEMZHLG-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 305.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.57
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (CID 163649995) is 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is CC(C)OC1CCC2(C)C(C1)CC(OC(C)C)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC12.CCOC1CC2CC(OC(C)C)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC3C12.CCOC1CCC2(C)C(C1)CC(OC(C)C)C1C2CCC2(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC12.

What is the InChIKey of 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The InChIKey is ILLFKBYFEMZHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO6S.2C31H55NO6S/c1-20(2)38-24-12-14-31(6)23(18-24)19-28(39-21(3)4)30-26-10-9-25(32(26,7)15-13-27(30)31)22(5)8-11-29(34)33-16-17-40(35,36)37;1-7-37-27-19-22-18-23(38-20(2)3)12-14-30(22,5)26-13-15-31(6)24(9-10-25(31)29(26)27)21(4)8-11-28(33)32-16-17-39(34,35)36;1-7-37-23-12-14-30(5)22(18-23)19-27(38-20(2)3)29-25-10-9-24(31(25,6)15-13-26(29)30)21(4)8-11-28(33)32-16-17-39(34,35)36/h20-28,30H,8-19H2,1-7H3,(H,33,34)(H,35,36,37);2*20-27,29H,7-19H2,1-6H3,(H,32,33)(H,34,35,36).

What are the key properties of 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid has a molecular weight of 1723.57 g/mol, XLogP of 18.01, 33 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is sourced from PubChem (CID 163649995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).