(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene

C34H62ClNO2 — CID 143549657

IUPAC(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene
SMILESC=CC.CC.CC1C(NCCCl)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C)CC[C@]21C.O=CO
InChIInChI=1S/C28H48ClN.C3H6.C2H6.CH2O2/c1-19-20-10-14-28(5)24(26(20,3)13-11-23(19)30-18-17-29)9-8-22-21-7-6-12-25(21,2)15-16-27(22,28)4;1-3-2;1-2;2-1-3/h19-24,30H,6-18H2,1-5H3;3H,1H2,2H3;1-2H3;1H,(H,2,3)/t19?,20?,21-,22?,23?,24?,25?,26?,27-,28?;;;/m1.../s1
InChIKeyHATCSSHFWMBFME-OZIQPIIJSA-N
MW552.33 g/mol
LogP9.59
Rot. Bonds3

About (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene

(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene (PubChem CID 143549657) has the molecular formula C34H62ClNO2 and a molecular weight of 552.33 g/mol. Its IUPAC name is (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene.

Molecular Properties

Compound Name(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene
PubChem CID143549657
Molecular FormulaC34H62ClNO2
Molecular Weight552.33 g/mol
Exact Mass551.45
IUPAC Name(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene
SMILESC=CC.CC.CC1C(NCCCl)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C)CC[C@]21C.O=CO
InChIInChI=1S/C28H48ClN.C3H6.C2H6.CH2O2/c1-19-20-10-14-28(5)24(26(20,3)13-11-23(19)30-18-17-29)9-8-22-21-7-6-12-25(21,2)15-16-27(22,28)4;1-3-2;1-2;2-1-3/h19-24,30H,6-18H2,1-5H3;3H,1H2,2H3;1-2H3;1H,(H,2,3)/t19?,20?,21-,22?,23?,24?,25?,26?,27-,28?;;;/m1.../s1
InChIKeyHATCSSHFWMBFME-OZIQPIIJSA-N
XLogP9.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.33
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene with MolForge

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Related Compounds

(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425
(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
CID 144908713
4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
CID 145092666
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
(3aS,5aR,5bR,11aS)-5a,5b,8,8,9,11a-hexamethyl-3a-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;acetylene;ethane;prop-1-ene
CID 143669216
methane;methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate;prop-1-ene
CID 142337157
(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol
CID 144917702
8-[[(5aR)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]octanoic acid
CID 144917926
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 89312768
(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
CID 163521963

Frequently Asked Questions

What is the IUPAC name of (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene?
The IUPAC name of (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene (CID 143549657) is (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene.
What is the SMILES notation for (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene?
The canonical SMILES for (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene is C=CC.CC.CC1C(NCCCl)CCC2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(C)CC[C@]21C.O=CO.
What is the InChIKey of (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene?
The InChIKey is HATCSSHFWMBFME-OZIQPIIJSA-N. The full InChI is InChI=1S/C28H48ClN.C3H6.C2H6.CH2O2/c1-19-20-10-14-28(5)24(26(20,3)13-11-23(19)30-18-17-29)9-8-22-21-7-6-12-25(21,2)15-16-27(22,28)4;1-3-2;1-2;2-1-3/h19-24,30H,6-18H2,1-5H3;3H,1H2,2H3;1-2H3;1H,(H,2,3)/t19?,20?,21-,22?,23?,24?,25?,26?,27-,28?;;;/m1.../s1.
What are the key properties of (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene?
(5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene has a molecular weight of 552.33 g/mol, XLogP of 9.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,13bR)-N-(2-chloroethyl)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-amine;ethane;formic acid;prop-1-ene is sourced from PubChem (CID 143549657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).