1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate

C32H36O4 — CID 10576843

About 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate

1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate (PubChem CID 10576843) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
• PubChem CID: 10576843
• Molecular Formula: C32H36O4
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.26
• IUPAC Name: 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#CC(=O)OCC1CCc2ccccc2C1
• InChI: InChI=1S/C32H36O4/c1-31-15-12-27-26-11-9-25(33)19-24(26)8-10-28(27)29(31)13-16-32(31,35)17-14-30(34)36-20-21-6-7-22-4-2-3-5-23(22)18-21/h2-5,9,11,19,21,27-29,33,35H,6-8,10,12-13,15-16,18,20H2,1H3/t21?,27?,28?,29?,31-,32+/m0/s1
• InChIKey: LGRXDRVHOWVXAF-LJZSCWKOSA-N
• XLogP: 5.33
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate?

The IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate (CID 10576843) is 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate.

What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate?

The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#CC(=O)OCC1CCc2ccccc2C1.

What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate?

The InChIKey is LGRXDRVHOWVXAF-LJZSCWKOSA-N. The full InChI is InChI=1S/C32H36O4/c1-31-15-12-27-26-11-9-25(33)19-24(26)8-10-28(27)29(31)13-16-32(31,35)17-14-30(34)36-20-21-6-7-22-4-2-3-5-23(22)18-21/h2-5,9,11,19,21,27-29,33,35H,6-8,10,12-13,15-16,18,20H2,1H3/t21?,27?,28?,29?,31-,32+/m0/s1.

What are the key properties of 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate?

1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate has a molecular weight of 484.64 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydronaphthalen-2-ylmethyl 3-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate is sourced from PubChem (CID 10576843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).