(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C50H84O7 — CID 158415711

IUPAC(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(C1CCCC1)C(=O)[C@@H]3C.COCO[C@@H]1C[C@@](C)(C2CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C26H44O4.C24H40O3/c1-17-11-13-26-14-12-20(29-6)22(26)25(17,4)21(30-16-28-5)15-24(3,23(27)18(26)2)19-9-7-8-10-19;1-15-10-12-24-13-11-18(27-5)20(24)23(15,4)19(25)14-22(3,21(26)16(24)2)17-8-6-7-9-17/h17-22H,7-16H2,1-6H3;15-20,25H,6-14H2,1-5H3/t17-,18+,20?,21-,22?,24+,25+,26?;15-,16+,18?,19-,20?,22+,23+,24?/m11/s1
InChIKeyGZWGKEFVYMSKIP-BXSCCLLOSA-N
MW797.21 g/mol
LogP10.63
Rot. Bonds7

About (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158415711) has the molecular formula C50H84O7 and a molecular weight of 797.21 g/mol. Its IUPAC name is (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID158415711
Molecular FormulaC50H84O7
Molecular Weight797.21 g/mol
Exact Mass796.62
IUPAC Name(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(C1CCCC1)C(=O)[C@@H]3C.COCO[C@@H]1C[C@@](C)(C2CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C26H44O4.C24H40O3/c1-17-11-13-26-14-12-20(29-6)22(26)25(17,4)21(30-16-28-5)15-24(3,23(27)18(26)2)19-9-7-8-10-19;1-15-10-12-24-13-11-18(27-5)20(24)23(15,4)19(25)14-22(3,21(26)16(24)2)17-8-6-7-9-17/h17-22H,7-16H2,1-6H3;15-20,25H,6-14H2,1-5H3/t17-,18+,20?,21-,22?,24+,25+,26?;15-,16+,18?,19-,20?,22+,23+,24?/m11/s1
InChIKeyGZWGKEFVYMSKIP-BXSCCLLOSA-N
XLogP10.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.21
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Related Compounds

(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245601
2-[(2R,4R,7R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]ethyl acetate
CID 158641335
(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157273745
3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
CID 59804774
(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158295540
(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 162111569
(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 88594532
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
(2R,4R,6R,7R,9R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245538
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158481217
(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 161343358

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158415711) is (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(C1CCCC1)C(=O)[C@@H]3C.COCO[C@@H]1C[C@@](C)(C2CCCC2)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is GZWGKEFVYMSKIP-BXSCCLLOSA-N. The full InChI is InChI=1S/C26H44O4.C24H40O3/c1-17-11-13-26-14-12-20(29-6)22(26)25(17,4)21(30-16-28-5)15-24(3,23(27)18(26)2)19-9-7-8-10-19;1-15-10-12-24-13-11-18(27-5)20(24)23(15,4)19(25)14-22(3,21(26)16(24)2)17-8-6-7-9-17/h17-22H,7-16H2,1-6H3;15-20,25H,6-14H2,1-5H3/t17-,18+,20?,21-,22?,24+,25+,26?;15-,16+,18?,19-,20?,22+,23+,24?/m11/s1.
What are the key properties of (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 797.21 g/mol, XLogP of 10.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158415711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).