2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate

C33H52O7S — CID 139747219

About 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate

2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate (PubChem CID 139747219) has the molecular formula C33H52O7S and a molecular weight of 592.84 g/mol. Its IUPAC name is 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate
• PubChem CID: 139747219
• Molecular Formula: C33H52O7S
• Molecular Weight: 592.84 g/mol
• Exact Mass: 592.34
• IUPAC Name: 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate
• SMILES: CC(COS(C)(=O)=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H52O7S/c1-22(21-38-41(4,34)35)26-13-14-27-25-12-11-23-19-24(39-30-9-5-7-17-36-30)20-29(40-31-10-6-8-18-37-31)33(23,3)28(25)15-16-32(26,27)2/h11-12,22,24,26-31H,5-10,13-21H2,1-4H3/t22?,24-,26-,27+,28+,29+,30?,31?,32-,33+/m1/s1
• InChIKey: JXHUTKNMOWVBGP-AWQUWCLOSA-N
• XLogP: 6.53
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.84
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate?

The IUPAC name of 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate (CID 139747219) is 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate.

What is the SMILES notation for 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate?

The canonical SMILES for 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate is CC(COS(C)(=O)=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate?

The InChIKey is JXHUTKNMOWVBGP-AWQUWCLOSA-N. The full InChI is InChI=1S/C33H52O7S/c1-22(21-38-41(4,34)35)26-13-14-27-25-12-11-23-19-24(39-30-9-5-7-17-36-30)20-29(40-31-10-6-8-18-37-31)33(23,3)28(25)15-16-32(26,27)2/h11-12,22,24,26-31H,5-10,13-21H2,1-4H3/t22?,24-,26-,27+,28+,29+,30?,31?,32-,33+/m1/s1.

What are the key properties of 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate?

2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate has a molecular weight of 592.84 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate is sourced from PubChem (CID 139747219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).