(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C64H115N11O11 — CID 73353257

IUPAC(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC/C=C/C[C@@H](C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C64H115N11O11/c1-26-27-28-29-43(16)34-48-58(80)67-52(40(10)11)62(84)69(19)35-51(76)70(20)46(30-36(2)3)57(79)68-53(41(12)13)63(85)71(21)47(31-37(4)5)56(78)65-44(17)55(77)66-45(18)59(81)73(23)49(32-38(6)7)60(82)74(24)50(33-39(8)9)61(83)75(25)54(42(14)15)64(86)72(48)22/h27-28,36-50,52-54H,26,29-35H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b28-27+/t43-,44+,45-,46-,47-,48+,49+,50+,52+,53+,54+/m1/s1
InChIKeyLHXYOCTZTJOKRR-AGIXPFNGSA-N
MW1214.69 g/mol
LogP4.93
Rot. Bonds16

About (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 73353257) has the molecular formula C64H115N11O11 and a molecular weight of 1214.69 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID73353257
Molecular FormulaC64H115N11O11
Molecular Weight1214.69 g/mol
Exact Mass1213.88
IUPAC Name(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC/C=C/C[C@@H](C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C64H115N11O11/c1-26-27-28-29-43(16)34-48-58(80)67-52(40(10)11)62(84)69(19)35-51(76)70(20)46(30-36(2)3)57(79)68-53(41(12)13)63(85)71(21)47(31-37(4)5)56(78)65-44(17)55(77)66-45(18)59(81)73(23)49(32-38(6)7)60(82)74(24)50(33-39(8)9)61(83)75(25)54(42(14)15)64(86)72(48)22/h27-28,36-50,52-54H,26,29-35H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b28-27+/t43-,44+,45-,46-,47-,48+,49+,50+,52+,53+,54+/m1/s1
InChIKeyLHXYOCTZTJOKRR-AGIXPFNGSA-N
XLogP4.93
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.69
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

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(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
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(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414407
(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide
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(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
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(E,4S)-N-[(2S)-6-amino-1-[[(E,3S)-6-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-methyl-6-oxohex-4-en-3-yl]amino]-1-oxohexan-2-yl]-6-methyl-4-(octanoylamino)hept-2-enamide
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(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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Cyclosporin F
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 73353257) is (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC/C=C/C[C@@H](C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is LHXYOCTZTJOKRR-AGIXPFNGSA-N. The full InChI is InChI=1S/C64H115N11O11/c1-26-27-28-29-43(16)34-48-58(80)67-52(40(10)11)62(84)69(19)35-51(76)70(20)46(30-36(2)3)57(79)68-53(41(12)13)63(85)71(21)47(31-37(4)5)56(78)65-44(17)55(77)66-45(18)59(81)73(23)49(32-38(6)7)60(82)74(24)50(33-39(8)9)61(83)75(25)54(42(14)15)64(86)72(48)22/h27-28,36-50,52-54H,26,29-35H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/b28-27+/t43-,44+,45-,46-,47-,48+,49+,50+,52+,53+,54+/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1214.69 g/mol, XLogP of 4.93, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 73353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).