(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one

C23H28O2 — CID 10806806

IUPAC(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC=CC[C@@]312
InChIInChI=1S/C23H28O2/c1-22-12-10-19-18-8-7-17(25-2)13-15(18)6-9-20(19)23(22)11-4-3-5-16(23)14-21(22)24/h3-4,7-8,13,16,19-20H,5-6,9-12,14H2,1-2H3/t16-,19-,20-,22-,23-/m1/s1
InChIKeyZBMLHIYKXDQXAW-NPNODJHLSA-N
MW336.47 g/mol
LogP5.07
Rot. Bonds1

About (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one

(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one (PubChem CID 10806806) has the molecular formula C23H28O2 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one.

Molecular Properties

Compound Name(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
PubChem CID10806806
Molecular FormulaC23H28O2
Molecular Weight336.47 g/mol
Exact Mass336.21
IUPAC Name(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC=CC[C@@]312
InChIInChI=1S/C23H28O2/c1-22-12-10-19-18-8-7-17(25-2)13-15(18)6-9-20(19)23(22)11-4-3-5-16(23)14-21(22)24/h3-4,7-8,13,16,19-20H,5-6,9-12,14H2,1-2H3/t16-,19-,20-,22-,23-/m1/s1
InChIKeyZBMLHIYKXDQXAW-NPNODJHLSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one with MolForge

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Related Compounds

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CID 10594293
(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
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[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
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(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
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(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
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[(1R,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
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(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
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(1R,2S,4S,7S,10S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11580518
(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one?
The IUPAC name of (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one (CID 10806806) is (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one.
What is the SMILES notation for (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one?
The canonical SMILES for (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC=CC[C@@]312.
What is the InChIKey of (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one?
The InChIKey is ZBMLHIYKXDQXAW-NPNODJHLSA-N. The full InChI is InChI=1S/C23H28O2/c1-22-12-10-19-18-8-7-17(25-2)13-15(18)6-9-20(19)23(22)11-4-3-5-16(23)14-21(22)24/h3-4,7-8,13,16,19-20H,5-6,9-12,14H2,1-2H3/t16-,19-,20-,22-,23-/m1/s1.
What are the key properties of (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one?
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one has a molecular weight of 336.47 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one is sourced from PubChem (CID 10806806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).