(2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid

C29H39NO10 — CID 124901267

About (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid

(2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid (PubChem CID 124901267) has the molecular formula C29H39NO10 and a molecular weight of 561.63 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid
• PubChem CID: 124901267
• Molecular Formula: C29H39NO10
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid
• SMILES: C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O
• InChI: InChI=1S/C29H39NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h12,15,18-19,24-25,31,39H,4-11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15-,18+,19+,24+,25-,27-,28-,29-/m0/s1
• InChIKey: FSMVAOYEDATITI-HQGSLXHTSA-N
• XLogP: 1.27
• TPSA: 184.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid?

The IUPAC name of (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid (CID 124901267) is (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid.

What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid?

The canonical SMILES for (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid is C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O.

What is the InChIKey of (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid?

The InChIKey is FSMVAOYEDATITI-HQGSLXHTSA-N. The full InChI is InChI=1S/C29H39NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h12,15,18-19,24-25,31,39H,4-11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15-,18+,19+,24+,25-,27-,28-,29-/m0/s1.

What are the key properties of (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid?

(2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 561.63 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 124901267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).