[[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol

C40H69Cl2N4O6P — CID 153393551

About [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol

[[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol (PubChem CID 153393551) has the molecular formula C40H69Cl2N4O6P and a molecular weight of 803.89 g/mol. Its IUPAC name is [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol.

Molecular Properties

• Compound Name: [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol
• PubChem CID: 153393551
• Molecular Formula: C40H69Cl2N4O6P
• Molecular Weight: 803.89 g/mol
• Exact Mass: 802.43
• IUPAC Name: [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCNC(=O)CCC(=O)OP(Cl)NC5CCCC[C@@H]5N)CCC4(C)C3CCC12C.OCCl
• InChI: InChI=1S/C39H66ClN4O5P.CH3ClO/c1-26(2)9-5-6-10-27-14-16-31-30-15-13-28-25-29(19-21-39(28,4)32(30)20-22-38(27,31)3)48-37(47)43-24-23-42-35(45)17-18-36(46)49-50(40)44-34-12-8-7-11-33(34)41;2-1-3/h13,26-27,29-34,44H,5-12,14-25,41H2,1-4H3,(H,42,45)(H,43,47);3H,1H2/t27?,29?,30?,31?,32?,33-,34?,38?,39?,50?;/m0./s1
• InChIKey: TZANTACGUDBIIX-MKMFDBLNSA-N
• XLogP: 8.82
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol?

The IUPAC name of [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol (CID 153393551) is [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol.

What is the SMILES notation for [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol?

The canonical SMILES for [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCNC(=O)CCC(=O)OP(Cl)NC5CCCC[C@@H]5N)CCC4(C)C3CCC12C.OCCl.

What is the InChIKey of [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol?

The InChIKey is TZANTACGUDBIIX-MKMFDBLNSA-N. The full InChI is InChI=1S/C39H66ClN4O5P.CH3ClO/c1-26(2)9-5-6-10-27-14-16-31-30-15-13-28-25-29(19-21-39(28,4)32(30)20-22-38(27,31)3)48-37(47)43-24-23-42-35(45)17-18-36(46)49-50(40)44-34-12-8-7-11-33(34)41;2-1-3/h13,26-27,29-34,44H,5-12,14-25,41H2,1-4H3,(H,42,45)(H,43,47);3H,1H2/t27?,29?,30?,31?,32?,33-,34?,38?,39?,50?;/m0./s1.

What are the key properties of [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol?

[[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol has a molecular weight of 803.89 g/mol, XLogP of 8.82, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol is sourced from PubChem (CID 153393551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).