(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile

C30H38N2O4 — CID 134185168

IUPAC(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile
SMILESCC1(C)C[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C6OC6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)C3CC[C@@]2(C#N)CC1O
InChIInChI=1S/C30H38N2O4/c1-25(2)12-17-22-16(7-10-29(17,14-31)13-21(25)34)27(5)9-8-19-26(3,4)23(35)30(15-32)24(36-30)28(19,6)20(27)11-18(22)33/h11,16-17,19,21-22,24,34H,7-10,12-13H2,1-6H3/t16?,17-,19-,21?,22-,24?,27-,28-,29-,30?/m0/s1
InChIKeyHQYSHIVNOULVFT-LTTMUESISA-N
MW490.64 g/mol
LogP4.52
Rot. Bonds

About (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile

(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile (PubChem CID 134185168) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile
PubChem CID134185168
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile
SMILESCC1(C)C[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C6OC6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)C3CC[C@@]2(C#N)CC1O
InChIInChI=1S/C30H38N2O4/c1-25(2)12-17-22-16(7-10-29(17,14-31)13-21(25)34)27(5)9-8-19-26(3,4)23(35)30(15-32)24(36-30)28(19,6)20(27)11-18(22)33/h11,16-17,19,21-22,24,34H,7-10,12-13H2,1-6H3/t16?,17-,19-,21?,22-,24?,27-,28-,29-,30?/m0/s1
InChIKeyHQYSHIVNOULVFT-LTTMUESISA-N
XLogP4.52
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile with MolForge

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Related Compounds

N-[(1S,2R,5S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl]-2,2-difluoropropanamide
CID 72694556
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
CID 143681024
8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene
CID 142926073
1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 76532599
N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide
CID 134527079
4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 143880691
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
CID 138654151
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate
CID 138653668
N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 155470520
(1S)-1-[3-[(1aR,3aR,6S,7E,7aS,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 118102601

Frequently Asked Questions

What is the IUPAC name of (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile?
The IUPAC name of (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile (CID 134185168) is (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile.
What is the SMILES notation for (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile?
The canonical SMILES for (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile is CC1(C)C[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C6OC6(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)C3CC[C@@]2(C#N)CC1O.
What is the InChIKey of (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile?
The InChIKey is HQYSHIVNOULVFT-LTTMUESISA-N. The full InChI is InChI=1S/C30H38N2O4/c1-25(2)12-17-22-16(7-10-29(17,14-31)13-21(25)34)27(5)9-8-19-26(3,4)23(35)30(15-32)24(36-30)28(19,6)20(27)11-18(22)33/h11,16-17,19,21-22,24,34H,7-10,12-13H2,1-6H3/t16?,17-,19-,21?,22-,24?,27-,28-,29-,30?/m0/s1.
What are the key properties of (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile?
(1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile has a molecular weight of 490.64 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,10S,11S,15S,21R)-7-hydroxy-1,8,8,15,20,20-hexamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5,18-dicarbonitrile is sourced from PubChem (CID 134185168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).