[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol

C26H34O4 — CID 18666207

IUPAC[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C13C=C[C@]2(C1(C)OCCO1)[C@H](CO)C3
InChIInChI=1S/C26H34O4/c1-23-9-8-21-20-6-5-19(28-3)14-17(20)4-7-22(21)25(23)10-11-26(23,18(15-25)16-27)24(2)29-12-13-30-24/h5-6,10-11,14,18,21-22,27H,4,7-9,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,25?,26-/m0/s1
InChIKeyRYYYDWWEWDDIAH-PTCREPNOSA-N
MW410.55 g/mol
LogP4.46
Rot. Bonds3

About [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol

[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol (PubChem CID 18666207) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol.

Molecular Properties

Compound Name[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol
PubChem CID18666207
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C13C=C[C@]2(C1(C)OCCO1)[C@H](CO)C3
InChIInChI=1S/C26H34O4/c1-23-9-8-21-20-6-5-19(28-3)14-17(20)4-7-22(21)25(23)10-11-26(23,18(15-25)16-27)24(2)29-12-13-30-24/h5-6,10-11,14,18,21-22,27H,4,7-9,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,25?,26-/m0/s1
InChIKeyRYYYDWWEWDDIAH-PTCREPNOSA-N
XLogP4.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol with MolForge

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Related Compounds

[(1R,2R,11S,14S,15S,19R)-19-acetyl-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 10786813
methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
CID 70274231
[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 24941916
[(1R,2R,11S,14S,15R,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 15622826
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
[(1R,2R,11S,14S,15S,16S)-7,15-diacetyloxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl] acetate
CID 24943241
[(1S,2R,11S,14S,15R,16S,17S)-16,17-dihydroxy-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
CID 15969969
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44631144
(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol
CID 22862139
[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate
CID 88645640

Frequently Asked Questions

What is the IUPAC name of [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol?
The IUPAC name of [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol (CID 18666207) is [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol.
What is the SMILES notation for [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol?
The canonical SMILES for [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C13C=C[C@]2(C1(C)OCCO1)[C@H](CO)C3.
What is the InChIKey of [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol?
The InChIKey is RYYYDWWEWDDIAH-PTCREPNOSA-N. The full InChI is InChI=1S/C26H34O4/c1-23-9-8-21-20-6-5-19(28-3)14-17(20)4-7-22(21)25(23)10-11-26(23,18(15-25)16-27)24(2)29-12-13-30-24/h5-6,10-11,14,18,21-22,27H,4,7-9,12-13,15-16H2,1-3H3/t18-,21+,22+,23-,25?,26-/m0/s1.
What are the key properties of [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol?
[(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol has a molecular weight of 410.55 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,11S,14S,15S,16R)-7-methoxy-14-methyl-15-(2-methyl-1,3-dioxolan-2-yl)-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl]methanol is sourced from PubChem (CID 18666207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).