(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene

C41H44N2O2 — CID 134849307

IUPAC(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@H]1c1c(c(C)cc3c1[nH]c1c([C@@H]4CC(C)(C)OC5C(C)=Cc6c([nH]c7ccccc67)C54)cccc13)O2
InChIInChI=1S/C41H44N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,33,38,42-43H,1,15-16,19-20H2,2-7H3/t24-,30+,31-,33?,38?,41-/m1/s1
InChIKeyCXEKYZDYLGMZTI-OPSOSFHKSA-N
MW596.82 g/mol
LogP10.57
Rot. Bonds2

About (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene

(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene (PubChem CID 134849307) has the molecular formula C41H44N2O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene.

Molecular Properties

Compound Name(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene
PubChem CID134849307
Molecular FormulaC41H44N2O2
Molecular Weight596.82 g/mol
Exact Mass596.34
IUPAC Name(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@H]1c1c(c(C)cc3c1[nH]c1c([C@@H]4CC(C)(C)OC5C(C)=Cc6c([nH]c7ccccc67)C54)cccc13)O2
InChIInChI=1S/C41H44N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,33,38,42-43H,1,15-16,19-20H2,2-7H3/t24-,30+,31-,33?,38?,41-/m1/s1
InChIKeyCXEKYZDYLGMZTI-OPSOSFHKSA-N
XLogP10.57
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene with MolForge

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Related Compounds

(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene
CID 72946585
(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
CID 15286150
2,2,5-trimethyl-4,11-dihydro-3H-pyrano[2,3-a]carbazole
CID 71327618
(1S)-1-(1-methoxy-3-methylcarbazol-9-yl)-3,3,5-trimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole
CID 163076406
1,2-dicyclopropyl-9H-carbazole
CID 152677747
5-methyl-11H-benzo[a]carbazole
CID 6454977
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
1-(2-methyl-1H-indol-3-yl)cyclopropane-1,2-dicarboxylic acid
CID 116857995
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
CID 177195710
1-[(3S)-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl]-4-methylpentan-3-one
CID 177418791
(1S,2S,15R,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
CID 162883650
1-cyclopentyl-9H-carbazole
CID 173176486

Frequently Asked Questions

What is the IUPAC name of (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene?
The IUPAC name of (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene (CID 134849307) is (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene.
What is the SMILES notation for (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene?
The canonical SMILES for (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene is C=C(C)[C@H]1CC[C@]2(C)C[C@H]1c1c(c(C)cc3c1[nH]c1c([C@@H]4CC(C)(C)OC5C(C)=Cc6c([nH]c7ccccc67)C54)cccc13)O2.
What is the InChIKey of (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene?
The InChIKey is CXEKYZDYLGMZTI-OPSOSFHKSA-N. The full InChI is InChI=1S/C41H44N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,33,38,42-43H,1,15-16,19-20H2,2-7H3/t24-,30+,31-,33?,38?,41-/m1/s1.
What are the key properties of (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene?
(1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene has a molecular weight of 596.82 g/mol, XLogP of 10.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R,19S)-13,16-dimethyl-19-prop-1-en-2-yl-6-[(1R)-3,3,5-trimethyl-2,4a,11,11b-tetrahydro-1H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5(10),6,8,12-hexaene is sourced from PubChem (CID 134849307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).