(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde

C30H46O6 — CID 163062851

IUPAC(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
SMILESCC1=C2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](C)[C@@H]2C/C=C(/C=O)[C@H]2C[C@]3(C)CC[C@@H](C(C)C)[C@@H]3C[C@H]12
InChIInChI=1S/C30H46O6/c1-15(2)19-8-9-30(5)12-23-18(13-31)6-7-20-17(4)26(11-22(20)16(3)21(23)10-24(19)30)36-29-28(34)27(33)25(32)14-35-29/h6,13,15,17,19-21,23-29,32-34H,7-12,14H2,1-5H3/b18-6-,22-16?/t17-,19-,20-,21+,23+,24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyPGDQFMJGCJTDBU-ZUWZOMGDSA-N
MW502.69 g/mol
LogP4.03
Rot. Bonds4

About (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde

(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde (PubChem CID 163062851) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
PubChem CID163062851
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
SMILESCC1=C2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](C)[C@@H]2C/C=C(/C=O)[C@H]2C[C@]3(C)CC[C@@H](C(C)C)[C@@H]3C[C@H]12
InChIInChI=1S/C30H46O6/c1-15(2)19-8-9-30(5)12-23-18(13-31)6-7-20-17(4)26(11-22(20)16(3)21(23)10-24(19)30)36-29-28(34)27(33)25(32)14-35-29/h6,13,15,17,19-21,23-29,32-34H,7-12,14H2,1-5H3/b18-6-,22-16?/t17-,19-,20-,21+,23+,24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyPGDQFMJGCJTDBU-ZUWZOMGDSA-N
XLogP4.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde with MolForge

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Related Compounds

(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
CID 11091948
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666
(1R,3S,7S,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 11291538
14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde
CID 85072490
2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 74052644
5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162842512
(2S,3S,4R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
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2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
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(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
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2-[3-propan-2-yl-6-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoxy]oxane-3,4,5-triol
CID 73108003
(2R,3R,4S,5R)-2-[(E,6R)-3-propan-2-yl-6-[(3S,6S,9R,10R,13R,15R,17R)-3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoxy]oxane-3,4,5-triol
CID 11801603
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde?
The IUPAC name of (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde (CID 163062851) is (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde.
What is the SMILES notation for (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde?
The canonical SMILES for (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde is CC1=C2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](C)[C@@H]2C/C=C(/C=O)[C@H]2C[C@]3(C)CC[C@@H](C(C)C)[C@@H]3C[C@H]12.
What is the InChIKey of (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde?
The InChIKey is PGDQFMJGCJTDBU-ZUWZOMGDSA-N. The full InChI is InChI=1S/C30H46O6/c1-15(2)19-8-9-30(5)12-23-18(13-31)6-7-20-17(4)26(11-22(20)16(3)21(23)10-24(19)30)36-29-28(34)27(33)25(32)14-35-29/h6,13,15,17,19-21,23-29,32-34H,7-12,14H2,1-5H3/b18-6-,22-16?/t17-,19-,20-,21+,23+,24-,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde?
(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde has a molecular weight of 502.69 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde is sourced from PubChem (CID 163062851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).