(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

About (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 163071761) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

Compound Name	(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
PubChem CID	163071761
Molecular Formula	C30H37NO5
Molecular Weight	491.63 g/mol
Exact Mass	491.27
IUPAC Name	(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILES	CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13
InChI	InChI=1S/C30H37NO5/c1-16(2)18-15-30-13-10-21-28(3,11-7-12-29(21,4)27(35)36)22(30)14-17(18)23-24(30)26(34)31(25(23)33)19-8-5-6-9-20(19)32/h5-6,8-9,15-17,21-24,32H,7,10-14H2,1-4H3,(H,35,36)/t17-,21-,22-,23-,24-,28-,29+,30-/m0/s1
InChIKey	QHSKZVKGIKBLPT-ACWCSWBYSA-N
XLogP	5.41
TPSA	94.91 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The IUPAC name of (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 163071761) is (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

What is the SMILES notation for (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The canonical SMILES for (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13.

What is the InChIKey of (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

The InChIKey is QHSKZVKGIKBLPT-ACWCSWBYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-16(2)18-15-30-13-10-21-28(3,11-7-12-29(21,4)27(35)36)22(30)14-17(18)23-24(30)26(34)31(25(23)33)19-8-5-6-9-20(19)32/h5-6,8-9,15-17,21-24,32H,7,10-14H2,1-4H3,(H,35,36)/t17-,21-,22-,23-,24-,28-,29+,30-/m0/s1.

What are the key properties of (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?

(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 163071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).