(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol

C46H64O7 — CID 158947290

IUPAC(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
SMILESC[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)/C=C\CO.C[C@]12CCC3C4CCC5(CC4=CCC3C1C1CC1[C@@]2(O)/C=C\CO)OCCO5
InChIInChI=1S/C24H34O4.C22H30O3/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25;1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2-3,7,16-21,25-26H,4-6,8-14H2,1H3;2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/b7-2-;8-2-/t16?,17?,18?,19?,20?,21?,22-,24-;15?,16?,17?,18?,19?,20?,21-,22-/m00/s1
InChIKeyJKZCGOBPVRNIJN-MOHSCYQFSA-N
MW729.01 g/mol
LogP6.70
Rot. Bonds4

About (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol

(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol (PubChem CID 158947290) has the molecular formula C46H64O7 and a molecular weight of 729.01 g/mol. Its IUPAC name is (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol.

Molecular Properties

Compound Name(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
PubChem CID158947290
Molecular FormulaC46H64O7
Molecular Weight729.01 g/mol
Exact Mass728.47
IUPAC Name(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
SMILESC[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)/C=C\CO.C[C@]12CCC3C4CCC5(CC4=CCC3C1C1CC1[C@@]2(O)/C=C\CO)OCCO5
InChIInChI=1S/C24H34O4.C22H30O3/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25;1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2-3,7,16-21,25-26H,4-6,8-14H2,1H3;2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/b7-2-;8-2-/t16?,17?,18?,19?,20?,21?,22-,24-;15?,16?,17?,18?,19?,20?,21-,22-/m00/s1
InChIKeyJKZCGOBPVRNIJN-MOHSCYQFSA-N
XLogP6.70
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.01
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol with MolForge

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Related Compounds

(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
CID 70893519
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R)-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092603
(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
CID 70992356
(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54501104
(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-18-ethenyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844660
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844534
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 89172743
3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
CID 68776337
(8R,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57324313

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol?
The IUPAC name of (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol (CID 158947290) is (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol.
What is the SMILES notation for (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol?
The canonical SMILES for (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol is C[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)/C=C\CO.C[C@]12CCC3C4CCC5(CC4=CCC3C1C1CC1[C@@]2(O)/C=C\CO)OCCO5.
What is the InChIKey of (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol?
The InChIKey is JKZCGOBPVRNIJN-MOHSCYQFSA-N. The full InChI is InChI=1S/C24H34O4.C22H30O3/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25;1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2-3,7,16-21,25-26H,4-6,8-14H2,1H3;2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/b7-2-;8-2-/t16?,17?,18?,19?,20?,21?,22-,24-;15?,16?,17?,18?,19?,20?,21-,22-/m00/s1.
What are the key properties of (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol?
(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol has a molecular weight of 729.01 g/mol, XLogP of 6.70, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol is sourced from PubChem (CID 158947290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).