4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid

C30H43NO7 — CID 139337991

IUPAC4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid
SMILESC[C@]12CC[C@H](OC(=O)NCCCC(=O)O)C[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]21O
InChIInChI=1S/C30H43NO7/c1-27-12-9-21(38-26(35)31-16-4-5-24(32)33)17-20(27)8-13-29(3)23(27)11-14-28(2)22(10-15-30(28,29)36)19-6-7-25(34)37-18-19/h6-7,18,20-23,36H,4-5,8-17H2,1-3H3,(H,31,35)(H,32,33)/t20-,21+,22-,23-,27+,28-,29-,30-/m1/s1
InChIKeyYMFHKXZIXXLKAP-IHSXMCJSSA-N
MW529.67 g/mol
LogP5.23
Rot. Bonds6

About 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid

4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid (PubChem CID 139337991) has the molecular formula C30H43NO7 and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid
PubChem CID139337991
Molecular FormulaC30H43NO7
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Name4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid
SMILESC[C@]12CC[C@H](OC(=O)NCCCC(=O)O)C[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]21O
InChIInChI=1S/C30H43NO7/c1-27-12-9-21(38-26(35)31-16-4-5-24(32)33)17-20(27)8-13-29(3)23(27)11-14-28(2)22(10-15-30(28,29)36)19-6-7-25(34)37-18-19/h6-7,18,20-23,36H,4-5,8-17H2,1-3H3,(H,31,35)(H,32,33)/t20-,21+,22-,23-,27+,28-,29-,30-/m1/s1
InChIKeyYMFHKXZIXXLKAP-IHSXMCJSSA-N
XLogP5.23
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid (CID 139337991) is 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid is C[C@]12CC[C@H](OC(=O)NCCCC(=O)O)C[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]21O.
What is the InChIKey of 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid?
The InChIKey is YMFHKXZIXXLKAP-IHSXMCJSSA-N. The full InChI is InChI=1S/C30H43NO7/c1-27-12-9-21(38-26(35)31-16-4-5-24(32)33)17-20(27)8-13-29(3)23(27)11-14-28(2)22(10-15-30(28,29)36)19-6-7-25(34)37-18-19/h6-7,18,20-23,36H,4-5,8-17H2,1-3H3,(H,31,35)(H,32,33)/t20-,21+,22-,23-,27+,28-,29-,30-/m1/s1.
What are the key properties of 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid?
4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid has a molecular weight of 529.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-8,10,13-trimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 139337991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).