(1S,16S,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

C41H42N2O2 — CID 102145333

IUPAC(1S,16S,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
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]c7ccccc76)c54)cccc13)O2
InChIInChI=1S/C41H42N2O2/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/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3/t24-,30-,31+,41+/m1/s1
InChIKeyGCLYVMBVNJATJH-DXCOJOQWSA-N
MW594.80 g/mol
LogP10.88
Rot. Bonds2

About (1S,16S,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

(1S,16S,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 (PubChem CID 102145333) has the molecular formula C41H42N2O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is (1S,16S,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.

Molecular Properties

Compound Name(1S,16S,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
PubChem CID102145333
Molecular FormulaC41H42N2O2
Molecular Weight594.80 g/mol
Exact Mass594.32
IUPAC Name(1S,16S,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
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]c7ccccc76)c54)cccc13)O2
InChIInChI=1S/C41H42N2O2/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/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3/t24-,30-,31+,41+/m1/s1
InChIKeyGCLYVMBVNJATJH-DXCOJOQWSA-N
XLogP10.88
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,16S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16S,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?
The IUPAC name of (1S,16S,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 102145333) is (1S,16S,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.
What is the SMILES notation for (1S,16S,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?
The canonical SMILES for (1S,16S,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 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]c7ccccc76)c54)cccc13)O2.
What is the InChIKey of (1S,16S,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?
The InChIKey is GCLYVMBVNJATJH-DXCOJOQWSA-N. The full InChI is InChI=1S/C41H42N2O2/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/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3/t24-,30-,31+,41+/m1/s1.
What are the key properties of (1S,16S,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?
(1S,16S,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 has a molecular weight of 594.80 g/mol, XLogP of 10.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,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 is sourced from PubChem (CID 102145333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).