(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene

C27H45NO — CID 124915879

IUPAC(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@H]3CC[C@]21C
InChIInChI=1S/C27H45NO/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-29-21)25(22)14-15-26(23,24)4/h17-25H,5-16H2,1-4H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-/m0/s1
InChIKeyHDHGWPLBZGZAAW-LBUIXAIHSA-N
MW399.66 g/mol
LogP7.47
Rot. Bonds5

About (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene

(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene (PubChem CID 124915879) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene.

Molecular Properties

Compound Name(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene
PubChem CID124915879
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@H]3CC[C@]21C
InChIInChI=1S/C27H45NO/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-29-21)25(22)14-15-26(23,24)4/h17-25H,5-16H2,1-4H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-/m0/s1
InChIKeyHDHGWPLBZGZAAW-LBUIXAIHSA-N
XLogP7.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene with MolForge

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Related Compounds

(1S,2R,5S,6S,9R,10R,13S,16S)-5-methyl-6-[(2R)-6-methylheptan-2-yl]-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecane
CID 124904961
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
CID 10795461
CID 10795461
(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23237483
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 143687353
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene?
The IUPAC name of (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene (CID 124915879) is (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene.
What is the SMILES notation for (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene?
The canonical SMILES for (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@H]3CC[C@]21C.
What is the InChIKey of (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene?
The InChIKey is HDHGWPLBZGZAAW-LBUIXAIHSA-N. The full InChI is InChI=1S/C27H45NO/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-29-21)25(22)14-15-26(23,24)4/h17-25H,5-16H2,1-4H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene?
(1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene has a molecular weight of 399.66 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,9R,10S,13S,16S)-5-methyl-6-[(2S)-6-methylheptan-2-yl]-17-oxa-18-azapentacyclo[14.3.1.01,13.02,10.05,9]icos-18-ene is sourced from PubChem (CID 124915879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).