[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate

C25H30O4 — CID 10475740

IUPAC[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate
SMILESC#C[C@]1(OC=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H30O4/c1-4-25(28-15-27)10-8-21-19-6-5-17-12-22-16(11-18(14-26)29-22)13-23(17,2)20(19)7-9-24(21,25)3/h1,11,14-15,17,19-21H,5-10,12-13H2,2-3H3/t17-,19+,20-,21-,23-,24-,25-/m0/s1
InChIKeyQBJZXFGDUJUSBD-BDOHWBQPSA-N
MW394.51 g/mol
LogP4.59
Rot. Bonds3

About [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate

[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate (PubChem CID 10475740) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate.

Molecular Properties

Compound Name[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate
PubChem CID10475740
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate
SMILESC#C[C@]1(OC=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H30O4/c1-4-25(28-15-27)10-8-21-19-6-5-17-12-22-16(11-18(14-26)29-22)13-23(17,2)20(19)7-9-24(21,25)3/h1,11,14-15,17,19-21H,5-10,12-13H2,2-3H3/t17-,19+,20-,21-,23-,24-,25-/m0/s1
InChIKeyQBJZXFGDUJUSBD-BDOHWBQPSA-N
XLogP4.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate with MolForge

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Related Compounds

(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde
CID 10405130
[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate
CID 10026051
(1S,2S,10S,13S,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881918
(1R,2S,10S,13S,14S,17R,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11907262
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881919
(1S,2S,10S,13S,14S,17S,18R)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 831014
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109
[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88956175
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 73265407
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate?
The IUPAC name of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate (CID 10475740) is [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate.
What is the SMILES notation for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate?
The canonical SMILES for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate is C#C[C@]1(OC=O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate?
The InChIKey is QBJZXFGDUJUSBD-BDOHWBQPSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-25(28-15-27)10-8-21-19-6-5-17-12-22-16(11-18(14-26)29-22)13-23(17,2)20(19)7-9-24(21,25)3/h1,11,14-15,17,19-21H,5-10,12-13H2,2-3H3/t17-,19+,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate?
[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate has a molecular weight of 394.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-6-formyl-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] formate is sourced from PubChem (CID 10475740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).