(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol

C28H42O3 — CID 23245941

IUPAC(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIInChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h12,15-16,18,20-23,29H,3,7-11,13-14,17H2,1-2,4-6H3/t20-,21+,22-,23-,25-,26-,27-,28+/m1/s1
InChIKeyVOEURUAYFJJHCX-KZLOLLPCSA-N
MW426.64 g/mol
LogP6.54
Rot. Bonds5

About (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol

(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol (PubChem CID 23245941) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol.

Molecular Properties

Compound Name(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
PubChem CID23245941
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIInChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h12,15-16,18,20-23,29H,3,7-11,13-14,17H2,1-2,4-6H3/t20-,21+,22-,23-,25-,26-,27-,28+/m1/s1
InChIKeyVOEURUAYFJJHCX-KZLOLLPCSA-N
XLogP6.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol with MolForge

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Related Compounds

(1S,6R,10R,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 23425911
(1S,2S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 129373412
(1S,2R,6R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 163186444
(1S,13S,15S)-6,10-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 23425047
[(1S,2S,5S,6R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029481
6,10-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-ol
CID 78158036
(3S,5R,6R,9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 23428142
(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 12069908
(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 25194640
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 10814395
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118201092

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol?
The IUPAC name of (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol (CID 23245941) is (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol.
What is the SMILES notation for (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol?
The canonical SMILES for (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol is C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C.
What is the InChIKey of (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol?
The InChIKey is VOEURUAYFJJHCX-KZLOLLPCSA-N. The full InChI is InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h12,15-16,18,20-23,29H,3,7-11,13-14,17H2,1-2,4-6H3/t20-,21+,22-,23-,25-,26-,27-,28+/m1/s1.
What are the key properties of (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol?
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol has a molecular weight of 426.64 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol is sourced from PubChem (CID 23245941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).