(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol

C27H37N5O — CID 118861239

IUPAC(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol
SMILESC[C@]12CC[C@H](O)C[C@]1(C)n1nnnc1CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C27H37N5O/c1-23-12-13-25(3)21(24(23,2)10-9-20(23)18-7-6-14-28-17-18)15-22-29-30-31-32(22)27(5)16-19(33)8-11-26(25,27)4/h6-7,9,14,17,19,21,33H,8,10-13,15-16H2,1-5H3/t19-,21?,23+,24-,25-,26+,27-/m0/s1
InChIKeySFCPSGCSGGMNHG-IUKMAEHGSA-N
MW447.63 g/mol
LogP4.81
Rot. Bonds1

About (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol

(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol (PubChem CID 118861239) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol
PubChem CID118861239
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol
SMILESC[C@]12CC[C@H](O)C[C@]1(C)n1nnnc1CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C27H37N5O/c1-23-12-13-25(3)21(24(23,2)10-9-20(23)18-7-6-14-28-17-18)15-22-29-30-31-32(22)27(5)16-19(33)8-11-26(25,27)4/h6-7,9,14,17,19,21,33H,8,10-13,15-16H2,1-5H3/t19-,21?,23+,24-,25-,26+,27-/m0/s1
InChIKeySFCPSGCSGGMNHG-IUKMAEHGSA-N
XLogP4.81
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 118858306
(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
CID 118861238
(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine
CID 144878632
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
CID 126761317
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224912
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide
CID 118691578
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225049
3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
CID 77405718
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67225873

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol?
The IUPAC name of (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol (CID 118861239) is (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol.
What is the SMILES notation for (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol?
The canonical SMILES for (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol is C[C@]12CC[C@H](O)C[C@]1(C)n1nnnc1CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C.
What is the InChIKey of (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol?
The InChIKey is SFCPSGCSGGMNHG-IUKMAEHGSA-N. The full InChI is InChI=1S/C27H37N5O/c1-23-12-13-25(3)21(24(23,2)10-9-20(23)18-7-6-14-28-17-18)15-22-29-30-31-32(22)27(5)16-19(33)8-11-26(25,27)4/h6-7,9,14,17,19,21,33H,8,10-13,15-16H2,1-5H3/t19-,21?,23+,24-,25-,26+,27-/m0/s1.
What are the key properties of (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol?
(1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol has a molecular weight of 447.63 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,15S,19S)-1,2,7,15,19-pentamethyl-18-pyridin-3-yl-8,9,10,11-tetrazapentacyclo[12.7.0.02,7.08,12.015,19]henicosa-9,11,17-trien-5-ol is sourced from PubChem (CID 118861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).