[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C26H39BO2 — CID 143906805

IUPAC[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCCc1ccc2c(c1)C(CB(C)C)CC1C3CCC(OC(C)=O)C3(C)CC[C@H]21
InChIInChI=1S/C26H39BO2/c1-6-7-18-8-9-20-21-12-13-26(3)24(10-11-25(26)29-17(2)28)23(21)15-19(16-27(4)5)22(20)14-18/h8-9,14,19,21,23-25H,6-7,10-13,15-16H2,1-5H3/t19?,21-,23?,24?,25?,26?/m1/s1
InChIKeyUNTPXHTUPWOKCM-PVQHWYDPSA-N
MW394.41 g/mol
LogP6.72
Rot. Bonds5

About [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 143906805) has the molecular formula C26H39BO2 and a molecular weight of 394.41 g/mol. Its IUPAC name is [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID143906805
Molecular FormulaC26H39BO2
Molecular Weight394.41 g/mol
Exact Mass394.30
IUPAC Name[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCCc1ccc2c(c1)C(CB(C)C)CC1C3CCC(OC(C)=O)C3(C)CC[C@H]21
InChIInChI=1S/C26H39BO2/c1-6-7-18-8-9-20-21-12-13-26(3)24(10-11-25(26)29-17(2)28)23(21)15-19(16-27(4)5)22(20)14-18/h8-9,14,19,21,23-25H,6-7,10-13,15-16H2,1-5H3/t19?,21-,23?,24?,25?,26?/m1/s1
InChIKeyUNTPXHTUPWOKCM-PVQHWYDPSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 143906805) is [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CCCc1ccc2c(c1)C(CB(C)C)CC1C3CCC(OC(C)=O)C3(C)CC[C@H]21.
What is the InChIKey of [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is UNTPXHTUPWOKCM-PVQHWYDPSA-N. The full InChI is InChI=1S/C26H39BO2/c1-6-7-18-8-9-20-21-12-13-26(3)24(10-11-25(26)29-17(2)28)23(21)15-19(16-27(4)5)22(20)14-18/h8-9,14,19,21,23-25H,6-7,10-13,15-16H2,1-5H3/t19?,21-,23?,24?,25?,26?/m1/s1.
What are the key properties of [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 394.41 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 143906805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).