2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid

C23H35NO4 — CID 44592778

IUPAC2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C(=O)NC(CO)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C23H35NO4/c1-14(2)15-6-8-17-16(12-15)7-9-19-22(17,3)10-5-11-23(19,4)21(28)24-18(13-25)20(26)27/h7,12,14,17-19,25H,5-6,8-11,13H2,1-4H3,(H,24,28)(H,26,27)/t17-,18?,19?,22-,23+/m1/s1
InChIKeyZKXDPQFXFWDHLD-KEQDXTPESA-N
MW389.54 g/mol
LogP3.68
Rot. Bonds5

About 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid

2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 44592778) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID44592778
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C(=O)NC(CO)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C23H35NO4/c1-14(2)15-6-8-17-16(12-15)7-9-19-22(17,3)10-5-11-23(19,4)21(28)24-18(13-25)20(26)27/h7,12,14,17-19,25H,5-6,8-11,13H2,1-4H3,(H,24,28)(H,26,27)/t17-,18?,19?,22-,23+/m1/s1
InChIKeyZKXDPQFXFWDHLD-KEQDXTPESA-N
XLogP3.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid (CID 44592778) is 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid is CC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C(=O)NC(CO)C(=O)O)[C@@H]2CC1.
What is the InChIKey of 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ZKXDPQFXFWDHLD-KEQDXTPESA-N. The full InChI is InChI=1S/C23H35NO4/c1-14(2)15-6-8-17-16(12-15)7-9-19-22(17,3)10-5-11-23(19,4)21(28)24-18(13-25)20(26)27/h7,12,14,17-19,25H,5-6,8-11,13H2,1-4H3,(H,24,28)(H,26,27)/t17-,18?,19?,22-,23+/m1/s1.
What are the key properties of 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 389.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 44592778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).