[(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C43H54N2O6 — CID 58483147

About [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

[(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 58483147) has the molecular formula C43H54N2O6 and a molecular weight of 694.91 g/mol. Its IUPAC name is [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
• PubChem CID: 58483147
• Molecular Formula: C43H54N2O6
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.40
• IUPAC Name: [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4C3(C)OCCO3)[C@@]2(C)CC1
• InChI: InChI=1S/C43H54N2O6/c1-26(2)38(44-40(47)48-25-34-31-12-8-6-10-29(31)30-11-7-9-13-32(30)34)39(46)51-45-28-18-20-41(3)27(24-28)14-15-33-35-16-17-37(43(5)49-22-23-50-43)42(35,4)21-19-36(33)41/h6-13,24,26,33-38H,14-23,25H2,1-5H3,(H,44,47)/b45-28-/t33?,35?,36?,37-,38-,41-,42-/m0/s1
• InChIKey: BITVSPSJSGUSKY-VUXJTTDISA-N
• XLogP: 8.79
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?

The IUPAC name of [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 58483147) is [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

What is the SMILES notation for [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?

The canonical SMILES for [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4C3(C)OCCO3)[C@@]2(C)CC1.

What is the InChIKey of [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?

The InChIKey is BITVSPSJSGUSKY-VUXJTTDISA-N. The full InChI is InChI=1S/C43H54N2O6/c1-26(2)38(44-40(47)48-25-34-31-12-8-6-10-29(31)30-11-7-9-13-32(30)34)39(46)51-45-28-18-20-41(3)27(24-28)14-15-33-35-16-17-37(43(5)49-22-23-50-43)42(35,4)21-19-36(33)41/h6-13,24,26,33-38H,14-23,25H2,1-5H3,(H,44,47)/b45-28-/t33?,35?,36?,37-,38-,41-,42-/m0/s1.

What are the key properties of [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?

[(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 694.91 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 58483147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).