(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene

C34H46O5 — CID 88634381

IUPAC(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene
SMILESCC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)[C@@H]4O[C@@H]4[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H46O5/c1-20(30-36-18-31(2,3)19-37-30)23-11-12-24-22-13-16-34-29(39-34)26(35-17-21-9-7-6-8-10-21)27-28(38-27)33(34,5)25(22)14-15-32(23,24)4/h6-10,13,16,20,22-30H,11-12,14-15,17-19H2,1-5H3/t20?,22-,23+,24-,25-,26-,27-,28-,29+,32+,33-,34+/m0/s1
InChIKeyPASMLJAPPLRTJJ-IZIYNMGLSA-N
MW534.74 g/mol
LogP6.16
Rot. Bonds5

About (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene

(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene (PubChem CID 88634381) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene.

Molecular Properties

Compound Name(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene
PubChem CID88634381
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene
SMILESCC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)[C@@H]4O[C@@H]4[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H46O5/c1-20(30-36-18-31(2,3)19-37-30)23-11-12-24-22-13-16-34-29(39-34)26(35-17-21-9-7-6-8-10-21)27-28(38-27)33(34,5)25(22)14-15-32(23,24)4/h6-10,13,16,20,22-30H,11-12,14-15,17-19H2,1-5H3/t20?,22-,23+,24-,25-,26-,27-,28-,29+,32+,33-,34+/m0/s1
InChIKeyPASMLJAPPLRTJJ-IZIYNMGLSA-N
XLogP6.16
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
CID 67852905
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57211525
(1aS,3aR,4R,6aR,6bR)-3a-methyl-4-[(2S)-1-phenylmethoxypropan-2-yl]-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxirene
CID 135011125
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
CID 57032855
(1S,3R,5S,8S,9S,10S,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
CID 70398156
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57185160
(3S,7S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3,7-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124920842
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,7-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99575635
(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
[(8S,9S,10S,13S,14S,17R)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57139331
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene?
The IUPAC name of (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene (CID 88634381) is (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene.
What is the SMILES notation for (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene?
The canonical SMILES for (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene is CC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]45O[C@@H]4[C@@H](OCc4ccccc4)[C@@H]4O[C@@H]4[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene?
The InChIKey is PASMLJAPPLRTJJ-IZIYNMGLSA-N. The full InChI is InChI=1S/C34H46O5/c1-20(30-36-18-31(2,3)19-37-30)23-11-12-24-22-13-16-34-29(39-34)26(35-17-21-9-7-6-8-10-21)27-28(38-27)33(34,5)25(22)14-15-32(23,24)4/h6-10,13,16,20,22-30H,11-12,14-15,17-19H2,1-5H3/t20?,22-,23+,24-,25-,26-,27-,28-,29+,32+,33-,34+/m0/s1.
What are the key properties of (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene?
(1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene has a molecular weight of 534.74 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6S,7R,9S,12S,13S,16R,17S)-16-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-2,17-dimethyl-6-phenylmethoxy-4,8-dioxahexacyclo[10.7.0.02,9.03,5.07,9.013,17]nonadec-10-ene is sourced from PubChem (CID 88634381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).