(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one

C27H35NO3 — CID 102139143

IUPAC(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one
SMILESCc1cccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@@H]2CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@]23C)c1
InChIInChI=1S/C27H35NO3/c1-15-5-4-6-16(13-15)24-23-21(29)14-17-7-8-18-19-9-10-22(30)26(19,2)12-11-20(18)27(17,3)25(23)31-28-24/h4-6,13,17-20,22-23,25,30H,7-12,14H2,1-3H3/t17-,18-,19-,20-,22-,23+,25-,26-,27-/m0/s1
InChIKeyJTZXNRGRQFYXSH-KTXRGGHQSA-N
MW421.58 g/mol
LogP4.91
Rot. Bonds1

About (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one

(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one (PubChem CID 102139143) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one.

Molecular Properties

Compound Name(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one
PubChem CID102139143
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one
SMILESCc1cccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@@H]2CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@]23C)c1
InChIInChI=1S/C27H35NO3/c1-15-5-4-6-16(13-15)24-23-21(29)14-17-7-8-18-19-9-10-22(30)26(19,2)12-11-20(18)27(17,3)25(23)31-28-24/h4-6,13,17-20,22-23,25,30H,7-12,14H2,1-3H3/t17-,18-,19-,20-,22-,23+,25-,26-,27-/m0/s1
InChIKeyJTZXNRGRQFYXSH-KTXRGGHQSA-N
XLogP4.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one with MolForge

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Related Compounds

(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 22793101
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
CID 11454795
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
CID 11203034
methanol;(1R,2R,5R,6R,9R,10S,13R,21S)-1,5,21-trimethyl-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),16,18-trien-6-ol
CID 139069804

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one?
The IUPAC name of (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one (CID 102139143) is (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one.
What is the SMILES notation for (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one?
The canonical SMILES for (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one is Cc1cccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@@H]2CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@]23C)c1.
What is the InChIKey of (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one?
The InChIKey is JTZXNRGRQFYXSH-KTXRGGHQSA-N. The full InChI is InChI=1S/C27H35NO3/c1-15-5-4-6-16(13-15)24-23-21(29)14-17-7-8-18-19-9-10-22(30)26(19,2)12-11-20(18)27(17,3)25(23)31-28-24/h4-6,13,17-20,22-23,25,30H,7-12,14H2,1-3H3/t17-,18-,19-,20-,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one?
(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one has a molecular weight of 421.58 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one is sourced from PubChem (CID 102139143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).