(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C26H37BrO4 — CID 15231365

IUPAC(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CC[C@]3(CC#CBr)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C26H37BrO4/c1-22(2)16-30-26(31-17-22)13-12-24(9-4-14-27)20-8-10-23(3)19(5-6-21(23)28)18(20)7-11-25(24,29)15-26/h8,18-19,21,28-29H,5-7,9-13,15-17H2,1-3H3/t18-,19-,21-,23-,24+,25+/m0/s1
InChIKeyRFZPHAWSQAMFLR-PMWDSRNVSA-N
MW493.48 g/mol
LogP4.92
Rot. Bonds1

About (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 15231365) has the molecular formula C26H37BrO4 and a molecular weight of 493.48 g/mol. Its IUPAC name is (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID15231365
Molecular FormulaC26H37BrO4
Molecular Weight493.48 g/mol
Exact Mass492.19
IUPAC Name(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CC[C@]3(CC#CBr)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C26H37BrO4/c1-22(2)16-30-26(31-17-22)13-12-24(9-4-14-27)20-8-10-23(3)19(5-6-21(23)28)18(20)7-11-25(24,29)15-26/h8,18-19,21,28-29H,5-7,9-13,15-17H2,1-3H3/t18-,19-,21-,23-,24+,25+/m0/s1
InChIKeyRFZPHAWSQAMFLR-PMWDSRNVSA-N
XLogP4.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Related Compounds

(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 10992393
10'-ethyl-5,13',17'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 91154147
(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 70376616
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 139671708
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 59780402
(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol
CID 70364867
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 15231365) is (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(C)COC2(CC[C@]3(CC#CBr)C4=CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@]3(O)C2)OC1.
What is the InChIKey of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is RFZPHAWSQAMFLR-PMWDSRNVSA-N. The full InChI is InChI=1S/C26H37BrO4/c1-22(2)16-30-26(31-17-22)13-12-24(9-4-14-27)20-8-10-23(3)19(5-6-21(23)28)18(20)7-11-25(24,29)15-26/h8,18-19,21,28-29H,5-7,9-13,15-17H2,1-3H3/t18-,19-,21-,23-,24+,25+/m0/s1.
What are the key properties of (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 493.48 g/mol, XLogP of 4.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 15231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).