methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate

C29H42N2O7 — CID 124939008

About methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 124939008) has the molecular formula C29H42N2O7 and a molecular weight of 530.66 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 124939008
• Molecular Formula: C29H42N2O7
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.30
• IUPAC Name: methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1
• InChI: InChI=1S/C29H42N2O7/c1-17(32)29(36)12-9-23-21-6-5-18-13-19(7-10-27(18,2)22(21)8-11-28(23,29)3)30-38-16-25(34)31-15-20(33)14-24(31)26(35)37-4/h13,20-24,33,36H,5-12,14-16H2,1-4H3/b30-19-/t20-,21-,22-,23-,24-,27-,28-,29-/m0/s1
• InChIKey: CJKRIXOGACCXAJ-QTEUHOPXSA-N
• XLogP: 2.78
• TPSA: 125.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 124939008) is methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1.

What is the InChIKey of methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is CJKRIXOGACCXAJ-QTEUHOPXSA-N. The full InChI is InChI=1S/C29H42N2O7/c1-17(32)29(36)12-9-23-21-6-5-18-13-19(7-10-27(18,2)22(21)8-11-28(23,29)3)30-38-16-25(34)31-15-20(33)14-24(31)26(35)37-4/h13,20-24,33,36H,5-12,14-16H2,1-4H3/b30-19-/t20-,21-,22-,23-,24-,27-,28-,29-/m0/s1.

What are the key properties of methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 530.66 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-1-[2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 124939008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).